[votca] Re: Installing on suse - Could not link against GROMACS

2011-02-25 Thread Christoph Junghans
On Feb 25, 1:30 pm, Patrick Kiley pjki...@gmail.com wrote: Could not link against GROMACS, please choose libraries to link against with --with-libgmx=XXX or specify it in GMX_LIBS (e.g. export GMX_LIBS=-Lgromacs-path/lib - lgmx) or disable GROMACS support with --without-libgmx. I set

Re: [votca] Re: Installing on suse - Could not link against GROMACS

2011-02-25 Thread Christoph Junghans
=mpic++ and export GMX_LIBS=-Lgromacs-path/lib - lgmx_mpi) In gromacs version 5.0 libgmx has been renamed to libgromacs, so GMX_LIBS should contain '-lgromacs' On Feb 25, 12:57 pm, Christoph Junghans christoph.jungh...@googlemail.com wrote: On Feb 25, 1:30 pm, Patrick Kileypjki...@gmail.com wrote

Re: [votca] Installing VOTCA on a user directory

2011-02-27 Thread Christoph Junghans
attached the config.log from the configure run of csg to this email. Thank you Nikos On Sat, Feb 26, 2011 at 4:51 PM, Christoph Junghans jungh...@mpip-mainz.mpg.de wrote: Hi Nikos, Hello, I am trying to install VOTCA 1.1 on a guest machine for which I don't have root access and I am

Re: [votca] Re: Votca 1.1 announcement

2011-03-10 Thread Christoph Junghans
the code ;-) Cheers, Christoph thanks sikandar On Fri, Mar 4, 2011 at 3:38 AM, Christoph Junghansjungh...@votca.orgwrote: -- Dr. Christoph Junghans Max Planck Institute for Polymer Research Theory Group POBox 3148 D 55021 Mainz, Germany Phone: +49 6131 379 335 Web: http://www.mpip-mainz.mpg.de

Re: [votca] symbol lookup error in votca

2011-05-21 Thread Christoph Junghans
Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Dr. Christoph Junghans Votca Core

Re: [votca] Error concerning awk

2011-05-27 Thread Christoph Junghans
and managed to solve it, i will be very grateful if someone can help me. Best regards, Sacha -- Dr. Christoph Junghans Votca Core Developer Web: http://www.votca.org -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca

Re: [votca] ibi

2011-06-06 Thread Christoph Junghans
, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Dr. Christoph Junghans Votca Core Developer Web: http://www.votca.org -- You received this message because you are subscribed to the Google Groups votca

Re: [votca] Re: ibi

2011-06-07 Thread Christoph Junghans
for A-A... Is it possible that I have some problem with a link to the gromacs and VOTCA cannot start iterative procedure? Thanks a lot in advance. Sergio On Jun 6, 10:56 am, Christoph Junghans jungh...@votca.org wrote: Hi Sergio, can you be a bit more explicit, what (not) happens? I quickly tested

Re: [votca] Re: ibi

2011-06-08 Thread Christoph Junghans
, Christoph I tried to set the path to the csg_inverse and gromacs directly in the settings.xml but it does not help. On Jun 7, 1:22 pm, Christoph Junghans jungh...@votca.org wrote: 2011/6/7 chemistry donets1...@gmail.com: Under nothing happens I meant that after execution the command

Re: [votca] Votca 1.2 released

2011-06-17 Thread Christoph Junghans
are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Dr. Christoph

Re: [votca] Re: Votca 1.2

2011-06-24 Thread Christoph Junghans
-1.1.2/lib/libvotca_tools.so, not found (try using -rpath or -rpath-link) On Fri, Jun 24, 2011 at 2:55 PM, Christoph Junghans jungh...@mpip-mainz.mpg.de wrote: 2011/6/24 Nikos Bentenitis bente...@southwestern.edu: This is a followup to my last question: I found out that there is an option

Re: [votca] Re: ibi

2011-06-27 Thread Christoph Junghans
negative value. Should I shift the minimum of the potential to zero? Does csg_boltzmann do it automatically? Thanks a lot in advance, Sergio On Jun 26, 4:42 pm, Christoph Junghans jungh...@votca.org wrote: Hi Sergio, the potentials have to look similar around the minimum. The region left

Re: [votca] Re: ibi

2011-06-27 Thread Christoph Junghans
: In this case I have to multiply x value (rad) on (180/3.14) and afterwords I can use this distribution function for getting the potential and if it's not zero just simply shift it to zero? On Jun 27, 3:20 pm, Christoph Junghans jungh...@votca.org wrote: You can shift the minimum to zero

Re: [votca] Re: ibi

2011-07-01 Thread Christoph Junghans
chemistry donets1...@gmail.com: In this case I have to multiply x value (rad) on (180/3.14) and afterwords I can use this distribution function for getting the potential and if it's not zero just simply shift it to zero? On Jun 27, 3:20 pm, Christoph Junghans jungh...@votca.org wrote

Re: [votca] Votca 1.2 installation - gromacs

2011-07-01 Thread Christoph Junghans
. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Dr. Christoph Junghans Votca Core Developer Web: http://www.votca.org -- You received this message because you

Re: [votca] Re: ibi

2011-07-07 Thread Christoph Junghans
are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Dr. Christoph

Re: [votca] Re: Difficulties after installing VOTCA 1.2

2011-07-28 Thread Christoph Junghans
. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Dr. Christoph Junghans Votca Core Developer Web: http://www.votca.org -- You received this message because you

Re: [votca] Re: ibi

2011-08-02 Thread Christoph Junghans
'min' in seetings.xml to a value unequal 0 (in your case 0.33 or so) to prevent VOTCA from calculating an update in the region r min. Cheers, Christoph Thanks a lot in advance, Sergio On Jul 16, 4:42 pm, Christoph Junghans jungh...@votca.org wrote: 2011/7/16 chemistry donets1

Re: [votca] Re: csg_inverse with no walltime set, complains about walltime?

2011-08-18 Thread Christoph Junghans
@milano:~/VOTCA-play_around$ I have also tried running mmdrun before submitting for the iterations and it was running. (Going to try in the step 001 now) On Aug 18, 4:07 pm, Christoph Junghans jungh...@votca.org wrote: Hi Valentina, have a look at inverse.log to see if and how mdrun

Re: [votca] Re: Installing VOTCA on Centos

2011-08-19 Thread Christoph Junghans
: Great, thanks! I will try it tomorrow:) V On Aug 18, 8:10 pm, Christoph Junghans jungh...@votca.org wrote: Hi Valentina, it seems you are a bug hunter ;-) I just found the problem in build.sh, just run ./build.sh --selfupdate './build.sh --dev XXX' builds the development version

Re: [votca] Re: Installing VOTCA on Centos

2011-08-19 Thread Christoph Junghans
]: *** [cmTryCompileExec] Error 1 gmake[1]: Leaving directory `/opt/votca/src/tools/CMakeFiles/CMakeTmp' gmake: *** [cmTryCompileExec/fast] Error 2 On Aug 19, 1:47 pm, Christoph Junghans jungh...@votca.org wrote: Hmm, I have not tested fftw 3.3, it must be super new. Can you post the part of your CMakeError.log

Re: [votca] Re: Installing VOTCA on Centos

2011-08-19 Thread Christoph Junghans
are the libraries then? Many thanks! V On Aug 19, 2:17 pm, Christoph Junghans jungh...@votca.org wrote: I just tested Votca with fftw 3.3 and it works here. It looks strange to me that in your CMakeError.log it says: Determining if the function fftw_plan_r2r_1d exists in the /usr/local

Re: [votca] Re: Installing VOTCA on Centos

2011-08-19 Thread Christoph Junghans
csg But seems there is no libvotca_boost or libvotca_tools.so [root@xena src]# find * -name *libvotca_boost.so* [root@xena src]# find * -name *libvotca_tools.so* [root@xena src]# Thank you, V On Aug 19, 4:02 pm, Christoph Junghans jungh...@votca.org wrote: If you build/install votca tools

[votca] Re: VOTCA installation problem

2011-08-22 Thread Christoph Junghans
Hi Marc, malloc.h is usually a part of the libc, so possibly you have to install the libc's development package. Under linux that is usually called glibc-dev or glibc-devel. Cheers, Christoph 2011/8/22 Marc-André Dubois ma.dub...@umontreal.ca: Hi guys,               I tried to install

Re: [votca] VOTCA installation problem

2011-08-22 Thread Christoph Junghans
/ to the cmake (or build.sh) command. Cheers, Christoph 2011/8/23 Marc-André Dubois ma.dub...@umontreal.ca: Thanks Christoph. I'm running osx, libc should be already installed… Marc Le 2011-08-22 à 17:42, Christoph Junghans a écrit : Hi Marc, malloc.h is usually a part of the libc, so

Re: [votca] VOTCA installation problem

2011-08-24 Thread Christoph Junghans
...@umontreal.ca Le 2011-08-22 à 18:24, Christoph Junghans jungh...@votca.org a écrit : Ah, osx is not my specialty (maybe Sikandar can help). I guess, first you have to find malloc.h. Maybe it is in /usr/include/malloc, otherwise you can use find to find it with: $find / -name malloc.h Once

[votca] Votca 1.2 released

2011-08-25 Thread Christoph Junghans
Dear all, Votca 1.2.1 was released as a lot of small bug fixes have accumulated: https://code.google.com/p/votca/source/browse/share/CHANGELOG.t2t?repo=csgname=stable The most important change fixed roundoff problem in the grid search. Cheers, Christoph -- You received this message because

Re: [votca] Votca Installation Problem

2011-08-25 Thread Christoph Junghans
Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Dr. Christoph Junghans Votca Core

Re: [votca] Re: Installing VOTCA on Centos

2011-09-05 Thread Christoph Junghans
giving the path by hand, but votca still doesn't find libcblas.so when I deffinetly have libcblas.so: find / -name '*cblas.so*' /opt/CBLAS/lib/libcblas.so Am I missing something here? Many thanks. V On Aug 19, 5:09 pm, Christoph Junghans jungh...@votca.org wrote: I had another look at your

Re: [votca] Re: input format not supported: topol.tpr

2011-09-06 Thread Christoph Junghans
. Thank you for help, Valentina On Aug 5, 8:08 pm, Valentina valentina_erast...@yahoo.co.uk wrote: Awesome! Thank you very much, editing PKG_CONFIG_PATH did the trick! V On Aug 5, 7:20 pm, Christoph Junghans jungh...@votca.org wrote: Hi Valentina, You can have a look at CMakeFiles

Re: [votca] IBI- convergence check

2011-09-16 Thread Christoph Junghans
are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Dr. Christoph

Re: [votca] Re: csg_inverse

2011-09-27 Thread Christoph Junghans
are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph

Re: [votca] Re: csg_inverse

2011-09-27 Thread Christoph Junghans
threaded (so no mpi, distributed memory, ...). It also uses the task option. Best, Victor 2011/9/27 Christoph Junghans jungh...@votca.org: Just some hints (I am currently working on the documentation!) -at some point we renamed the mpi block to simulation and the mpirun from mpi.cmd should now

Re: [votca] Re: Error after re-installation of VOTCA

2011-10-11 Thread Christoph Junghans
are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans

Re: [votca] Re: Error after re-installation of VOTCA

2011-10-11 Thread Christoph Junghans
Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Votca Core Developer Web

Re: [votca] Re: Error after re-installation of VOTCA

2011-10-11 Thread Christoph Junghans
variable No package 'libgmx' found what does contain /usr/local/gromacs/lib/pkgconfig then? Have you sourced GMXRC? Cheers, Christoph On Tue, Oct 11, 2011 at 3:45 PM, Christoph Junghans jungh...@votca.org wrote: Am 11. Oktober 2011 16:24 schrieb Patrick Kiley pjki...@gmail.com: Hi Christoph

Re: [votca] Re: Error after re-installation of VOTCA

2011-10-11 Thread Christoph Junghans
--libs libgmx_d then? On Tue, Oct 11, 2011 at 3:57 PM, Christoph Junghans jungh...@votca.org wrote: Am 11. Oktober 2011 16:50 schrieb Patrick Kiley pjki...@gmail.com: Hi Christoph, Here is the output of $ pkg-config --libs libgmx: Package libgmx was not found in the pkg-config search

Re: [votca] Re: Error after re-installation of VOTCA

2011-10-11 Thread Christoph Junghans
above. What kind of error does csg/CMakeFiles/CMakeError.log report at the end? Christoph Patrick On Tue, Oct 11, 2011 at 4:24 PM, Christoph Junghans jungh...@votca.org wrote: Am 11. Oktober 2011 17:05 schrieb Patrick Kiley pjki...@gmail.com: I have definitely sourced gromacs.  So many

Re: [votca] Re: Error after re-installation of VOTCA

2011-10-11 Thread Christoph Junghans
with --   package 'libgmx_d' not found From your email above. What kind of error does csg/CMakeFiles/CMakeError.log report at the end? Christoph Patrick On Tue, Oct 11, 2011 at 4:24 PM, Christoph Junghans jungh...@votca.org wrote: Am 11. Oktober 2011 17:05 schrieb Patrick Kiley pjki

Re: [votca] Re: Error after re-installation of VOTCA

2011-10-12 Thread Christoph Junghans
? patrick On Tue, Oct 11, 2011 at 5:17 PM, Christoph Junghans jungh...@votca.org wrote: Am 11. Oktober 2011 18:08 schrieb Patrick Kiley pjki...@gmail.com: Here is the contents of the entire file: Determining if the function GromacsVersion exists in the /usr/local/gromacs/lib

Re: [votca] inverse log file gromacs output

2011-10-20 Thread Christoph Junghans
, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Votca Core Developer Web: http://www.votca.org -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com

Re: [votca] Installing votca 64bit-mint

2011-10-21 Thread Christoph Junghans
. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Votca Core Developer Web: http://www.votca.org -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca

Re: [votca] inverse log file gromacs output

2011-11-01 Thread Christoph Junghans
gromacs commands and direct its output to dump file, and in the end delete the dump file. what do you think? thanks sikandar On Thu, Oct 20, 2011 at 3:49 AM, Christoph Junghans jungh...@votca.org wrote: hi, yes no. On the one hand the default of all gromacs tools is to print

Re: [votca] about csg_map and gromacs version

2011-11-01 Thread Christoph Junghans
. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Votca Core Developer Web: http://www.votca.org -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca

Re: [votca] about csg_map and gromacs version

2011-11-02 Thread Christoph Junghans
see below, one attched file , GROMACS_LIBRARY output as well as gmx_version. seems to be a problem between gromacs dowloaded version and gromacs version used by votca. Best Regards Marc On Tue, Nov 1, 2011 at 5:45 PM, Christoph Junghans jungh...@votca.org wrote: Am 21. Oktober 2011 14:27

Re: [votca] about csg_map and gromacs version

2011-11-03 Thread Christoph Junghans
is 1.7.6 build.sh version. #version 1.7.6 -- 14.10.11 do clean by default again On Wed, Nov 2, 2011 at 11:08 PM, Christoph Junghans jungh...@votca.org wrote: Hi Marc, Are you using the latest version of build.sh?  (currently 1.7.6) Cheers, Christoph Am 1. November 2011 15:16 schrieb

Re: [votca] Re: Pressure Correction help

2011-11-08 Thread Christoph Junghans
at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Votca Core Developer Web: http://www.votca.org -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from

Re: [votca] Re: Pressure Correction help

2011-11-09 Thread Christoph Junghans
And yes, this is a bug: https://code.google.com/p/votca/issues/detail?id=121 Christoph Am 9. November 2011 02:52 schrieb Sacha Mould sacha...@gmail.com: Hi Christoph, it works Thanks so much All the best, Sacha On Nov 9, 3:19 am, Christoph Junghans jungh...@votca.org wrote

Re: [votca] Re: Installing Votca in linux

2011-11-17 Thread Christoph Junghans
are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans

Re: [votca] linking to mpi enabled gromacs

2011-11-26 Thread Christoph Junghans
://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr

Re: [votca] linking to mpi enabled gromacs

2011-11-26 Thread Christoph Junghans
? thanks sikandar On Sat, Nov 26, 2011 at 4:44 PM, Christoph Junghans jungh...@votca.org wrote: Am 26. November 2011 14:26 schrieb Sikandar Mashayak symasha...@gmail.com: I am trying to install Votca with mpi enabled gromacs. And it is not able to link to gromacs since library file name

Re: [votca] Re: Installing Votca in linux

2011-12-15 Thread Christoph Junghans
votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de

Re: [votca] Re: Installing Votca in linux

2011-12-15 Thread Christoph Junghans
On Dec 15, 7:50 pm, Christoph Junghans jungh...@votca.org wrote: Hi rp, which version of cmake is it? $cmake --version Please add the '--debug' option and attach the output. Cheers, Christoph Am 15. Dezember 2011 11:42 schrieb rp rakheep...@gmail.com: Dear Users,I get

Re: [votca] Re: Installing Votca in linux

2011-12-16 Thread Christoph Junghans
Thanks for your time. I appreciate On Dec 15, 10:00 pm, Christoph Junghans jungh...@votca.org wrote: Just run: $ ./build.sh --debug -prefix ${prefix} --latest tools csg Am 15. Dezember 2011 19:46 schrieb rp rakheep...@gmail.com: This is cmake 2.8.6 and I am installing votca

Re: [votca] Re: Installing Votca in linux

2011-12-17 Thread Christoph Junghans
):  src/libtools/CMakeLists.txt:11 (find_package) -- Configuring incomplete, errors occurred! Thanks, I appreciate On Dec 16, 11:24 am, Christoph Junghans jungh...@votca.org wrote: Please read: http://code.google.com/p/votca/wiki/Installing#From_Source As described there, you need to add

Re: [votca] Re: Installing Votca in linux

2011-12-18 Thread Christoph Junghans
. make[1]: Leaving directory `/home/rp/src/tools/CMakeFiles/CMakeTmp' make: *** [cmTryCompileExec/fast] Error 2 Thank you Rakhee On Dec 17, 5:12 pm, Christoph Junghans jungh...@votca.org wrote: Can you please post /home/rp/src/tools/CMakeFiles/CMakeError.log? Am 17. Dezember 2011 13:22

Re: [votca] Angle tabulated xvg file

2011-12-20 Thread Christoph Junghans
@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google

Re: [votca] IBI method ... correct procedure input parameters??

2012-01-18 Thread Christoph Junghans
/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr

[votca] Re: Feedback

2012-02-10 Thread Christoph Junghans
-BBA_a2.xvg table-BAB_a3.xvg table-BBC_a4.xvg table-DBBA_d1.xvg table-BBAB_d2.xvg table-ABBC_d3.xvg table-ABBA_d4.xvg/filelist You can do multiple filelist options or just add a newline if you want. Christoph Thanks, Tinashe -- Christoph Junghans Web: http://www.compphys.de -- You received

Re: [votca] table_*.xvg in the propane tutorial

2012-02-14 Thread Christoph Junghans
votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http

Re: [votca] Re: table_*.xvg in the propane tutorial

2012-02-15 Thread Christoph Junghans
, visit this group athttp://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web:http://www.compphys.de- Hide quoted text - - Show quoted text - -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca

Re: [votca] Re: Installing Votca in linux

2012-02-15 Thread Christoph Junghans
is for *.googlecode.com, *.u.googlecode.com, googlecode.com, *.codespot.com, *.googlesource.com, googlesource.com (use --insecure to connect insecurely) If have added a fix in the buildutil, please update. Christoph Thanks All Rakhee On Sun, Dec 18, 2011 at 11:09 AM, Christoph Junghans jungh

Re: [votca] Re: table_*.xvg in the propane tutorial

2012-02-16 Thread Christoph Junghans
gromacs Thanks. Tinashe --- On Feb 15, 6:37 pm, Christoph Junghans jungh...@votca.org wrote: Am 15. Februar 2012 09:58 schrieb Tinashe tinashe.nd...@gmail.com: (Error 1) $ awk -v kbt=1.6629 '{print $1, -kbt*log($2/$1/$1)}' bond.dist.resample bond.pot.ib awk: (FILENAME

Re: [votca] Re: Installing Votca in linux

2012-02-17 Thread Christoph Junghans
, Christoph Junghans jungh...@votca.org wrote: Am 15. Februar 2012 13:39 schrieb Rakhee Pani rakheep...@gmail.com:  I am getting some error message related to fftw libraries . 91%] Building CXX object src/libtools/CMakeFiles/votca_tools.dir/parsexml.cc.o [ 95%] Building CXX object src/libtools

Re: [votca] question about install VOTCA

2012-03-13 Thread Christoph Junghans
, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups votca group. To post

Re: [votca] Question about install VOTCA

2012-03-14 Thread Christoph Junghans
email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you

Re: [votca] multi_g_rdf

2012-03-18 Thread Christoph Junghans
?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com

Re: [votca] parallel analysis

2012-04-23 Thread Christoph Junghans
to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed

Re: [votca] Comment on Installing in votca

2012-06-28 Thread Christoph Junghans
from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups votca group

Re: [votca] mdrun -nt

2012-07-23 Thread Christoph Junghans
to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received

Re: [votca] Re: mdrun -nt

2012-07-23 Thread Christoph Junghans
. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com

[votca] Re: [votca-ctp] votca and gromacs suffix

2012-08-06 Thread Christoph Junghans
. For more options, visit this group at http://groups.google.com/group/votca-ctp?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com

Re: [votca] csg_inverse seems to ignore settings.xml changes

2012-08-07 Thread Christoph Junghans
options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from

[votca] Votca 1.2.3 released

2012-08-15 Thread Christoph Junghans
. Cheers, Christoph -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr

Re: [votca] LAMMPS COMAPATBILITY

2012-08-27 Thread Christoph Junghans
at 8:42 PM, Christoph Junghans jungh...@votca.org wrote: Hi karteek, you will not get an answer faster if you ask 3 times, this will actually have the opposite effect :-) The support for LAMMPS in VOTCA is very basic, which means all VOTCA analysis tools (csg_*) can read LAMMPS dump files

Re: [votca] 4-body tabular potentials available in LAMMPS

2012-08-27 Thread Christoph Junghans
, Christoph 2012/8/27 Andrew Jewett jewett@gmail.com: On Monday, August 27, 2012 11:12:54 AM UTC-4, Christoph Junghans wrote: On the other hand the only reason to use LAMMPS with VOTCA would be if you want to use feature, which is not implemented in Gromacs. IBI on non-bonded 3-body interactions

Re: [votca] Re: Installing VOTCA with latest Gromacs git

2012-09-29 Thread Christoph Junghans
...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups votca group. To post to this group, send email to votca@googlegroups.com

Re: [votca] spce/tf tutorial: gromacs 4.6-dev-20120924-c42f47a does not recognize AdResS options

2012-09-30 Thread Christoph Junghans
, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you

Re: [votca] IBI for bonded

2012-10-16 Thread Christoph Junghans
own code already;) but I was hoping I can do it within Votca. Have a good weekend, Valentina On Friday, September 28, 2012 6:05:02 PM UTC+1, Christoph Junghans wrote: Hi, 2012/9/28 Valentina valentina...@yahoo.co.uk: Hello! I am a little confused here. I have read somewhere

Re: [votca] IBI for bonded

2012-10-16 Thread Christoph Junghans
, October 16, 2012 3:29:01 PM UTC+1, Christoph Junghans wrote: 2012/10/16 Valentina valentina...@yahoo.co.uk: Hello! I am trying to install votca with --dev and getting this: done with csg Unknown progamm '--dev', I know: tools csg csg-tutorials csgapps csg-testsuite csg-manual gromacs

Re: [votca] Re: IBI for bonded

2012-10-17 Thread Christoph Junghans
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Re: [votca] Re: IBI for bonded

2012-10-17 Thread Christoph Junghans
myself? You can get it via the buildutil ./build --dev csg-tutorials Christoph Thanks V On Wednesday, October 17, 2012 5:19:34 PM UTC+1, Christoph Junghans wrote: 2012/10/17 Valentina valentina...@yahoo.co.uk: Done, thank you. Now I am stuck with: Using given table CC.pot.in for CC

Re: [votca] Re: IBI for bonded

2012-10-18 Thread Christoph Junghans
with --cg option once by hand to see if the distributions are calculated correctly. Christoph 2012/10/17 Valentina valentina_erast...@yahoo.co.uk: Ok, great. I will try the tutorial and see where I have gone wrong. On Wednesday, October 17, 2012 6:15:02 PM UTC+1, Christoph Junghans wrote

Re: [votca] Re: IBI for bonded

2012-10-24 Thread Christoph Junghans
/d/msg/votca/-/6pOJ6qExAD4J. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http

Re: [votca] Relative Entropy

2012-10-25 Thread Christoph Junghans
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Re: [votca] Tabulated interaction in Espresso

2012-10-25 Thread Christoph Junghans
, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because

Re: [votca] Sample job script to run csg_inverse in PBS queue

2012-10-29 Thread Christoph Junghans
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Re: [votca] Thermodynamic Force

2012-11-01 Thread Christoph Junghans
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Re: [votca] Thermodynamic Force

2012-11-02 Thread Christoph Junghans
using gromacs.equi_time in the settings file Good luck! -Sebastian Zitat von Christoph Junghans jungh...@votca.org: Hi, 2012/10/31 Anu Nagarajan anu.naga...@gmail.com: Hi, I am trying to run the thermodynamic force using csg_inverse. I have the settings.xml file with appropriate options

Re: [votca] table and potential files

2012-11-15 Thread Christoph Junghans
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Re: [votca] GROMACS 4.6-dev-20120605-c7a8265 mdrun segfaults when trying spce/tf tutorial v.1.2.3

2012-11-27 Thread Christoph Junghans
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Re: [votca] GROMACS 4.6-dev-20120605-c7a8265 mdrun segfaults when trying spce/tf tutorial v.1.2.3

2012-11-28 Thread Christoph Junghans
2012/11/28 ms deviceran...@gmail.com: On 28/11/12 01:49, Christoph Junghans wrote: 2012/11/24 ms deviceran...@gmail.com: [snip] It is hard to derive what went wrong, but you could try: - run mdrun on 1 core only - run the same simulation with adress=no on 8 cores - export GMX_NB_GENERIC

Re: [votca] TF with xsplit

2012-11-29 Thread Christoph Junghans
@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google

Re: [votca] TF with xsplit

2012-12-02 Thread Christoph Junghans
at SWA.sym.dens to see if it is is well defined. Christoph Am I missing something? Anu On Thu, Nov 29, 2012 at 6:04 PM, Christoph Junghans jungh...@votca.org wrote: 2012/11/29 Anu Nagarajan anu.naga...@gmail.com: Hi Christoph and Sebastian, I am trying to do TF iterations with xsplit but I

Re: [votca] Compiling votca for help

2013-03-07 Thread Christoph Junghans
admin? That's a gromacs build problem, try to force SSE2 instead of SSE4.1: ./build -DGMX_CPU_ACCELERATION=SSE2 gromacs Cheers, Christoph Thanks! All bests, On Thursday, March 7, 2013 8:16:01 AM UTC-7, Christoph Junghans wrote: Hi, 2013/3/6 永乐李 rwxxa...@gmail.com: Dear all

Re: [votca] How to specify two or more molecules in votca-csg?

2013-03-07 Thread Christoph Junghans
options, visit https://groups.google.com/groups/opt_out. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups votca group. To unsubscribe from this group and stop receiving emails from it, send an email to votca

Re: [votca] Setting fftw of installing votca version of gromacs for help

2013-03-11 Thread Christoph Junghans
it, send an email to votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at http://groups.google.com/group/votca?hl=en. For more options, visit https://groups.google.com/groups/opt_out. -- Christoph Junghans Web: http

[votca] Re: Coarse graining protein system using votca - non-bonded interactions list

2013-03-25 Thread Christoph Junghans
. ** -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups votca group. To unsubscribe from this group and stop receiving emails from it, send an email to votca+unsubscr...@googlegroups.com. To post to this group, send email

[votca] Re: Coarse graining protein system using votca - non-bonded interactions list

2013-03-25 Thread Christoph Junghans
${beads[$i]}-${beads[$j]}.dist.tgt/target gromacs tabletable_${beads[$i]}_${beads[$j]}.xvg/table /gromacs /inverse /non-bonded EOF done done echo /cg Thank you very much for your time. Cheers, Davide On 25/03/13 4:38 PM, Christoph Junghans jungh...@votca.org

Re: [votca] Clarification needed on post processing in IBI and other iterative procedures

2013-03-28 Thread Christoph Junghans
/opt_out. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups votca group. To unsubscribe from this group and stop receiving emails from it, send an email to votca+unsubscr...@googlegroups.com. To post to this group

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