Re: [votca] Mapping and topology files for systems with variuos molecule types

e "topo_2_molecules_v2" i've got this error": > RenameMolecules: num molecules smaller than > (I guess this error indicates that i defined only 2 molecules while the trj > file contains 20( > > Any suggetions how to proceed? > > Thanks a lot, > Best regards,

Re: [votca] possible bug in csg_dump

right number? Plus, could you make a simple system with just 2 residues exhibit the same misbehavior? (That would be easier to us to debug.) Christoph > > Thanks, > Albert > > > > On Friday, September 29, 2017 at 9:58:06 PM UTC+1, Christoph Junghans wrote: >> >> H

Re: [votca] VOTCA with LAMMPS

e following command but now i want to specify location of >> gromacs and sqlite3 while building >> ./build.sh --prefix ~/votca --dev -DWITH_GMX=OFF tools csg kmc moo ctp >> ctp-tutorials ctp-manual >> >> cheers >> sudeep >> >> On Friday, September 29, 20

Re: [votca] possible bug in csg_dump

m it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://w

Re: [votca] VOTCA with LAMMPS

a" 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 to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit h

Re: [votca] Simplex State not Updating

> 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 to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://gr

Re: [votca] Mapping and topology files for systems with variuos molecule types

oups > "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 to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For

Re: [votca] gmx topology reader

glegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because

[votca] votca 1.4.1 released

to cmake buildsystem (pkg-config files and parallel build). Fedora, OpenSuse, Spack and Gentoo packages are on their way. Cheers, Christoph -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To u

[votca] Re: VOTCA on slack

2017-11-09 14:31 GMT-07:00 Christoph Junghans <jungh...@votca.org>: > Hi, > > as multiple users asked, we are on slack now: <https://votca.slack.com> > > Join us here: <https://join.slack.com/t/votca/signup> Apparently one needs an invitation link to join! If

Re: [votca] Error compiling on CentOS 6.7

a. > For more options, visit https://groups.google.com/d/optout. -- 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 a

Re: [votca] Error compiling on CentOS 6.7

is group and stop receiving emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout.

Re: [votca] Vagrantbox for Developing VOTCA

On Nov 10, 2017 12:32 PM, "Joshua Brown" <jobr9...@colorado.edu> wrote: Is the docker image for running VOTCA or for developing it? The docker image contains sources as well as binaries, so I would say both! Christoph On Tuesday, November 7, 2017 at 6:33:15 PM UTC-7, Christop

Re: [votca] Vagrantbox for Developing VOTCA

/ Christoph > > On Friday, November 10, 2017 at 12:36:13 PM UTC-7, Christoph Junghans wrote: >> >> >> >> On Nov 10, 2017 12:32 PM, "Joshua Brown" <jobr...@colorado.edu> wrote: >> >> Is the docker image for running VOTCA or for developing it? &

Re: [votca] csg_call with convert_potential

On Nov 2, 2017 8:32 PM, wrote: Hello, I am trying to use csg_call to convert the potentials in a certain step to lammps format. This is causing an infinite loop in the terminal I issue the command in. This is the command: csg_call --options settings.xml --ia-type

Re: [votca] Vagrantbox for Developing VOTCA

s://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- 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

Re: [votca] force matching lipids

e where the mistake is ? Is it a memory problem ? My guess is that you ran out of memory. If you search the mailing list there are a couple of way to get around that, but most likely you will need to decrease value. Christoph > > -- > You received this message because you are subscribed to

[votca] VOTCA on slack

Hi, as multiple users asked, we are on slack now: <https://votca.slack.com> Join us here: <https://join.slack.com/t/votca/signup> Cheers, Christoph -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups &

Re: [votca] possible bug in csg_dump

Albert, any news on the issue? Christoph 2017-10-13 11:02 GMT-06:00 Christoph Junghans <jungh...@votca.org>: > Albert, > > 2017-10-13 3:50 GMT-06:00 Albert Solernou <a.soler...@gmail.com>: >> Hi Cristoph, >> I am afraid your answer does not fully address the p

Re: [votca] cmake issue

On Oct 24, 2017 06:36, "Adolfo Poma" wrote: Dear all, I have faced a minor issue regarding the votca source installation: the result of: * ./build.sh --prefix ${prefix} tools csg*cmake -DCMAKE_INSTALL_PREFIX='/home/poma/Software/VOTCA'

Re: [votca] Tabulated vs harmonic potential for a bond

gt; On Thursday, May 3, 2018 at 4:56:25 PM UTC-4, Christoph Junghans wrote: >>> >>> On Thu, May 3, 2018 at 1:46 PM, Alex <alexand...@gmail.com> wrote: >>> > >>> > On Thu, May 3, 2018 at 3:03 PM, Christoph Junghans <jung...@votca.org> >>>

Re: [votca] Martini water

On Mon, May 14, 2018, 05:49 Salman Zarrini <salman.zarr...@gmail.com> wrote: > > On Mon, May 14, 2018 at 07:40 Christoph Junghans <jungh...@votca.org> > wrote: > >> >> >> On Mon, May 14, 2018, 05:27 Alex <alexanderwie...@gmail.com> wrote: >> &

Re: [votca] Martini water

lman Zarrini > > On Mon, May 14, 2018 at 7:49 AM, Salman Zarrini <salman.zarr...@gmail.com> > wrote: > >> >> On Mon, May 14, 2018 at 07:40 Christoph Junghans <jungh...@votca.org> >> wrote: >>> >>> >>> >>> On Mon, May 14, 2

Re: [votca] Martini water

On Mon, May 14, 2018, 05:27 Alex wrote: > Hi Tristan, > Thanks for your comment. > I know the difference between the two structure and free energy based > models. > Actually the mapping of 1-water-mol:1-bead of VOTCA CG is not useful for > me here and I need to have

Re: [votca] CG Dodecane, input format not supported

t; > Thanks in advance, > Kind regards > > -- > 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.co

Re: [votca] Convergence

tps://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- 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 rec

Re: [votca] CG Dodecane, input format not supported

this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to

Re: [votca] Tabulated vs harmonic potential for a bond

quadratic > (so-called GROMOS bonds). > > Best, > Jakub > Thanks Jakub! Christoph > > On Sat, May 5, 2018 at 4:00 PM Christoph Junghans <jungh...@votca.org> > wrote: > >> On Sat, May 5, 2018 at 5:46 AM, Alexander Alexander >>

Re: [votca] Thermodynamic Force

stop receiving emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph

Re: [votca] table_A_B.xvg

> Thank you. > Salman > > -- > 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

Re: [votca] Tutorial

t; "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 to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more opt

Re: [votca] Thermodynamic Force

On Mon, May 28, 2018 at 06:32 Marco Oestereich wrote: > Am Donnerstag, 24. Mai 2018 19:27:06 UTC+2 schrieb Christoph Junghans: > >> On Thu, May 24, 2018 at 11:24 AM, Marco Oestereich >> wrote: >> > Hi there, >> > >> > is there a possibility to calcul

Re: [votca] Re: votca csg installation error || gsl_blas.h not found

r is shown >> (PFA CMake log files) -- >> CMake Error at >> /home/nikhil/mysoft/cmake-3.11.4/share/cmake-3.11/Modules/FindPackageHandleStandardArgs.cmake:137 >> (message): >> Could NOT find SQLITE3 (missing: SQLITE3_LIBRARY SQLITE3_INCLUDE_DIR) >> >> Any sugg

Re: [votca] Tabulated vs harmonic potential for a bond

and stop receiving emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christop

Re: [votca] Tabulated vs harmonic potential for a bond

On Wed, May 2, 2018 at 3:37 PM, Alexander Alexander <alexanderwie...@gmail.com> wrote: > Hi Christoph, > Thanks. > > On Wednesday, May 2, 2018 at 5:13:13 PM UTC-4, Christoph Junghans wrote: >> >> On Wed, May 2, 2018 at 1:38 PM, Alexander Alexander >> <ale

Re: [votca] Tabulated vs harmonic potential for a bond

On Wed, May 2, 2018 at 4:37 PM, Alexander Alexander <alexanderwie...@gmail.com> wrote: > Thanks. > > On Wednesday, May 2, 2018 at 5:54:50 PM UTC-4, Christoph Junghans wrote: >> >> On Wed, May 2, 2018 at 3:37 PM, Alexander Alexander >> <alexand...@gmail.com>

Re: [votca] Parallelization

On Thu, Apr 26, 2018 at 12:23 PM, Salman Zarrini <salman.zarr...@gmail.com> wrote: > > Dear Christoph, > > On Friday, April 20, 2018 at 1:11:03 PM UTC-4, Christoph Junghans wrote: >> >> On Fri, Apr 20, 2018 at 9:33 AM, Salman Zarrini >> <salman@

Re: [votca] Error: ... Some atoms involved moved further apart

On Thu, Apr 26, 2018 at 9:12 AM, Alexander Alexander <alexanderwie...@gmail.com> wrote: > Thank Christoph. > > On Thursday, April 26, 2018 at 10:49:25 AM UTC-4, Christoph Junghans wrote: >> >> On Thu, Apr 26, 2018 at 1:37 AM, Alexander Alexander >> <alexand...@

Re: [votca] Error: ... Some atoms involved moved further apart

On Thu, Apr 26, 2018 at 11:10 AM, Alexander Alexander <alexanderwie...@gmail.com> wrote: > Hi, > > On Thursday, April 26, 2018 at 12:23:36 PM UTC-4, Christoph Junghans wrote: >> >> On Thu, Apr 26, 2018 at 9:12 AM, Alexander Alexander >> <alexand...@gma

Re: [votca] scripts/inverse/add_POT.pl bond .... failed

t to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Goo

Re: [votca] Tabulated vs harmonic potential for a bond

On Thu, May 3, 2018 at 1:46 PM, Alex <alexanderwie...@gmail.com> wrote: > > On Thu, May 3, 2018 at 3:03 PM, Christoph Junghans <jungh...@votca.org> > wrote: >> >> On Thu, May 3, 2018 at 12:44 PM, Alexander Alexander >> <alexanderwie...@gmail.com> wro

Re: [votca] Tabulated vs harmonic potential for a bond

On Thu, May 3, 2018 at 12:44 PM, Alexander Alexander <alexanderwie...@gmail.com> wrote: > Hi Christoph, > > On Wednesday, May 2, 2018 at 9:29:51 PM UTC-4, Christoph Junghans wrote: >> >> On Wed, May 2, 2018 at 4:37 PM, Alexander Alexander >> <alex

Re: [votca] Installation on an off-line server

const ub::vector& Barray=B.data(); > > > Intel compiler was used. But, I confirmed errors in the same lines of > linalg.cc in case of gcc compiler. > The log file is attached. Can you try to compile without mkl, i.e. with -DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON? Christoph &g

Re: [votca] Error during csg build - gmxtopologyreader.cc / gmxtrajectoryreader.cc

On Wed, Jan 10, 2018 at 4:06 PM, Christoph Junghans <jungh...@votca.org> wrote: > On Wed, Jan 10, 2018 at 2:48 PM, Martijn Zwijnenburg > <martijn.zwijnenb...@gmail.com> wrote: >> Thanks! Using "-DWITH_GMX=OFF" results in a successful build of csg I tried buildi

Re: [votca] Error during csg build - gmxtopologyreader.cc / gmxtrajectoryreader.cc

DWITH_GMX=OFF" to the build.sh options. Christoph > > Thanks, > > Martijn > > On Wednesday, 10 January 2018 14:08:35 UTC, Christoph Junghans wrote: >> >> On Wed, Jan 10, 2018 at 5:31 AM, Martijn Zwijnenburg >> <martijn.z...@gmail.com> wrote: >> > Hi,

Re: [votca] Error during csg build - gmxtopologyreader.cc / gmxtrajectoryreader.cc

ogle 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 to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. &

Re: [votca] Error during csg build - gmxtopologyreader.cc / gmxtrajectoryreader.cc

::vec’ > vece12 = 0.0; // | Could post this on the ctp mailing list votca-...@googlegroups.com? Christoph > > The machine I'm building on runs Ubuntu 16.04.2 LTS. > > Best, > > Martijn > > On Wednesday, 10 January 2018 17:49:40 UTC, Christoph Junghans wrot

Re: [votca] Using Cubic Spline function in Simplex

nsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received t

Re: [votca] Using Cubic Spline function in Simplex

On Sat, Jan 27, 2018 at 7:48 PM, <nabil.s.raml...@gmail.com> wrote: > > > On Friday, January 26, 2018 at 7:59:52 AM UTC-6, Christoph Junghans wrote: >> >> On Thu, Jan 25, 2018 at 9:16 PM, <nabil.s...@gmail.com> wrote: >> > Hi, >> > >&

Re: [votca] VOTCA protein

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 to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://group

Re: [votca] VOTCA protein

On Fri, Feb 2, 2018 at 5:09 AM, Adiran <d.smith.s...@gmail.com> wrote: > > > El jueves, 1 de febrero de 2018, 18:12:34 (UTC), Christoph Junghans > escribió: >> >> On Wed, Jan 31, 2018 at 11:14 AM, Adiran <d.smit...@gmail.com> wrote: >> > >> >

Re: [votca] VOTCA protein

On Fri, Feb 2, 2018 at 11:43 AM, Adiran <d.smith.s...@gmail.com> wrote: > > > El viernes, 2 de febrero de 2018, 16:44:45 (UTC+1), Christoph Junghans > escribió: >> >> On Fri, Feb 2, 2018 at 5:09 AM, Adiran <d.smit...@gmail.com> wrote: >> > >> &g

Re: [votca] VOTCA protein

On Wed, Jan 31, 2018 at 11:14 AM, Adiran <d.smith.s...@gmail.com> wrote: > > > El miércoles, 31 de enero de 2018, 15:30:03 (UTC), Christoph Junghans > escribió: >> >> On Wed, Jan 31, 2018 at 3:50 AM, <d.smit...@gmail.com> wrote: >> > El miércoles,

Re: [votca] VOTCA protein

gt;> performance of VOTCA you can refer to the PLOS One article >> https://doi.org/10.1371/journal.pone.0131754 > > > Thank you > >> >> >> >> --- >> Sikandar >> >> >> >> On Tue, Jan 30, 2018 at 10:26 AM, Christoph Ju

Re: [votca] spce thermodynamic force tutorial

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 to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.

Re: [votca] VOTCA build detects GROMACS 20160004, but fails minimum version

i/Installing#gromacs>) Christoph > > Cheers, > --Jim Parker > > -- > 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...

Re: [votca] spce IBI tutorial error - 'gmx grompp -h' failer

On Dec 28, 2017 6:58 AM, "Pavel Beránek" wrote: Hello, I have a problem with running Iterative Boltzmann Inversion CG tutorial for SPCE water. When i run the 'csg_inverse --options setting.xml' I get an error message: trajectory type is 'xtc', but nstxtcout is 0 in

Re: [votca] problem in csg_inverse

t; Thanks, > Aditi. > > > On Friday, July 27, 2018 at 6:18:58 PM UTC-4, Christoph Junghans wrote: >> >> On Fri, Jul 27, 2018 at 8:28 AM, Aditi Khot wrote: >> > Hi, >> > >> > I get this error "csg_property: error while loading shared librarie

Re: [votca] problem in csg_inverse

BI on SPCE water model with LAMMPS. I just installed >> VOTCA. Could there be something wrong with the installation? >> >> >> Thanks, >> Aditi. >> >> On Tuesday, July 21, 2015 at 12:07:19 PM UTC-4, Christoph Junghans wrote: >>> >>> 2015-07

Re: [votca] problem in csg_inverse

th? What information are you looking for? Christoph > > > Thanks, > Aditi. > > On Tuesday, July 21, 2015 at 12:07:19 PM UTC-4, Christoph Junghans wrote: >> >> 2015-07-21 9:22 GMT-06:00 Jingyi Hu : >> > >> > Hi Sikandar, >> > >> > thanks f

Re: [votca] problem in csg_inverse

_mpi_180501 > > maindir > > spce.data spce.in topol.xml spce.dump > > 1 > > ibi > > > > > Thanks, > Aditi. > > On Thursday, July 26, 2018 at 11:39:16 PM UTC-4, Christoph Junghans wrote: >> >> >>

Re: [votca] Dodecane ABBA

it might be that your system formed a crystal (or something), so it might be worth watching the MD movie of step 360 and look for something strange going on. Christoph > > Kind regards. > Javier > > El martes, 14 de agosto de 2018, 14:06:24 (UTC+1), Christoph Junghans > escribió:

Re: [votca] Dodecane ABBA

. Christoph On Wed, Aug 15, 2018 at 2:02 AM, wrote: > Sorry I forgot the data file. I attach it now. > > Javier > > El martes, 14 de agosto de 2018, 19:22:49 (UTC+1), Christoph Junghans > escribió: >> >> On Tue, Aug 14, 2018 at 8:03 AM, wrote: >> > Hi, Chr

Re: [votca] Dodecane ABBA

n > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.

Re: [votca] Votca Installation Fails

eiving emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Chris

Re: [votca] Votca Installation Fails

p and stop receiving emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Chr

Re: [votca] Dodecane ABBA

> > Javier > > El jueves, 16 de agosto de 2018, 13:28:16 (UTC+1), Christoph Junghans > escribió: >> >> Ok, I ran this simulation for a couple of iterations, but in my case >> you can already see a structure developing in the A-A rdf after >> step_001, which

Re: [votca] Running the spce water lammps_ibi tutorial

istoph > > Am Donnerstag, 23. August 2018 22:39:51 UTC+2 schrieb ifh...@gmail.com: >> >> I did but no change. >> I was however able to get more from the error message loop. It refers to >> line 348 in the common_functions.sh all the time. >> I also tried to compile i

Re: [votca] Running the spce water lammps_ibi tutorial

OTCARC.bash should actually do that! Can you check your VOTCARC.bash and the value of LD_LIBRARY_PATH before and after sourcing it? Christoph > > Martin > > Am Donnerstag, 23. August 2018 14:49:53 UTC+2 schrieb Christoph Junghans: >> >> >> >> On Thu, Aug 23, 2018,

Re: [votca] Votca Installation Fails

ail to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. > -- Christoph Junghans Web: http://www.compphys.de -- You recei

Re: [votca] Votca Installation Fails

m this group and stop receiving emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout.

Re: [votca] Votca Installation Fails

und VOTCA_CSG: votca_csg > > -- Could NOT find CLANG_FORMAT (missing: CLANG_FORMAT_EXECUTABLE) > > -- The following OPTIONAL packages have been found: > > > * Git > > * FFTW3 > > * EXPAT > > * UnixCommands > > * HDF5 > > * Eigen3 > > * MKL

Re: [votca] Running the spce water lammps_ibi tutorial

1 UTC+2 schrieb Christoph Junghans: >> >> On Wed, Aug 22, 2018 at 4:59 AM wrote: >> > >> > Hello, >> > I do not know why votca will not run this tutorial. I changed the >> settings.xml to point to the lammps executable but when I run the run.sh >> scrip

Re: [votca] Running the spce water lammps_ibi tutorial

On Wed, Aug 22, 2018 at 5:54 AM wrote: > > No it did not create an inverse.log Ok, try running: $ csg_inverse --debug --options settings.xml and post the output of that. Christoph > > Am Mittwoch, 22. August 2018 13:52:54 UTC+2 schrieb Christoph Junghans: >> >> >>

Re: [votca] Running the spce water lammps_ibi tutorial

> ++ globalize_file settings.xml > ++ [[ -z settings.xml ]] > ++ [[ -f settings.xml ]] > ++ local dir > ++ [[ settings.xml = settings.xml ]] > ++ dir=. > +++ globalize_dir . > +++ [[ -z . ]] > +++ [[ -d . ]] > +++ cd . > +++ pwd > ++ echo /home/martin/votca/csg-tutorials/

Re: [votca] Running the spce water lammps_ibi tutorial

ng emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans

Re: [votca] Running the spce water lammps_ibi tutorial

OTCARC.bash" first and rerun! Christoph > > Greetings Martin > > > > Am Mittwoch, 22. August 2018 15:42:05 UTC+2 schrieb ifh...@gmail.com: >> >> Ok I will do this tomorrow as I leave early today from work. >> thank you so far for the quick replies :) >>

Re: [votca] Hessian NOT a positive definite!

group and stop receiving emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. >

Re: [votca] Re: csg_reupdate error: property not found: re.function

On Thu, Jul 19, 2018 at 17:26 'Andrey Brukhno' via votca < votca@googlegroups.com> wrote: > > > On Thursday, July 19, 2018 at 7:57:57 PM UTC+1, Christoph Junghans wrote: > >> On Thu, Jul 19, 2018 at 10:44 AM, 'Andrey Brukhno' via votca >> wrote: >> > I ge

Re: [votca] Missing, not found Eigen3 during VOTCA installation

On Fri, Jul 20, 2018 at 11:08 AM, 'Andrey Brukhno' via votca wrote: > Christoph, > > What is the flag for cmake not to search for SQLITE3? WITH_SQLITE3=OFF, btw you can just look up the options in ccmake. Christoph > > Thanks > Andrey > > > On Thu, Jul 19, 2018 at

Re: [votca] Missing, not found Eigen3 during VOTCA installation

t; On Fri, 20 Jul 2018 21:56 Christoph Junghans, wrote: >> >> On Fri, Jul 20, 2018 at 11:08 AM, 'Andrey Brukhno' via votca >> wrote: >> > Christoph, >> > >> > What is the flag for cmake not to search for SQLITE3? >> WITH_SQLITE3=OFF, btw you can j

Re: [votca] Missing, not found Eigen3 during VOTCA installation

etc.) Thanks, Christoph > > Andrey > > On Fri, 20 Jul 2018 22:41 Christoph Junghans, wrote: > >> On Fri, Jul 20, 2018 at 3:11 PM, 'Andrey Brukhno' via votca >> wrote: >> > The problem is, I remembered this option for the old build script and >> tried &

Re: [votca] Using the VOTCA output potentials in LAMMPS

p receiving emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Jungha

Re: [votca] Missing, not found Eigen3 during VOTCA installation

stop receiving emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christo

Re: [votca] Hessian NOT a positive definite!

. Decrease the scaling parameter >>>> 4. If your CG system has charges, then you may need to add a LJ type >>>> potential to your CBSPL CG potential after every CG update to ensure that >>>> the CG potential is repulsive enough at short distance

Re: [votca] Re: csg_reupdate error: property not found: re.function

On Mon, Jul 23, 2018 at 9:22 AM, 'Andrey Brukhno' via votca wrote: > > > On Friday, July 20, 2018 at 2:08:19 AM UTC+1, Christoph Junghans wrote: >> >> >> >> On Thu, Jul 19, 2018 at 17:26 'Andrey Brukhno' via votca >> wrote: >>> >>&g

Re: [votca] special tpr for RDF calculations

On Mon, Jul 23, 2018 at 5:26 PM, 'Andrey Brukhno' via votca wrote: > > > On Monday, July 23, 2018 at 8:18:39 PM UTC+1, Andrey Brukhno wrote: >> >> On Monday, July 23, 2018 at 3:17:49 PM UTC+1, Christoph Junghans wrote: >>> >>> On Mon, Jul 23, 2018 at 7:41 AM

Re: [votca] special tpr for RDF calculations

On Mon, Jul 23, 2018 at 4:14 PM, 'Andrey Brukhno' via votca wrote: > On Monday, July 23, 2018 at 3:17:49 PM UTC+1, Christoph Junghans wrote: >> >> On Mon, Jul 23, 2018 at 7:41 AM, 'Andrey Brukhno' via votca >> wrote: >> > In this case, it's not an error message w

Re: [votca] special tpr for RDF calculations

On Mon, Jul 23, 2018 at 7:25 AM, Christoph Junghans wrote: > On Mon, Jul 23, 2018 at 7:02 AM, 'Andrey Brukhno' via votca > wrote: >> >> On Mon, Jul 23, 2018 at 1:46 PM, Christoph Junghans >> wrote: >>> >>> On Mon, Jul 23, 2018 at 6:39 AM, 'Andrey Brukhn

Re: [votca] special tpr for RDF calculations

1:31 AM, Christoph Junghans > wrote: >> >> On Mon, Jul 23, 2018 at 4:14 PM, 'Andrey Brukhno' via votca >> wrote: >> > On Monday, July 23, 2018 at 3:17:49 PM UTC+1, Christoph Junghans wrote: >> >> >> >> On Mon, Jul 23, 2018 at 7:41 AM, 'Andrey Brukhno'

Re: [votca] Missing, not found Eigen3 during VOTCA installation

. > Yeah, due to using C++11 we need CMake-3.1 now, but that should give an error immediately. Christoph > > Thanks > Andrey > > > > On Sat, Jul 21, 2018 at 1:48 AM, Christoph Junghans > wrote: > >> >> >> On Fri, Jul 20, 2018, 16:49 'Andrey Bru

Re: [votca] special tpr for RDF calculations

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Re: [votca] Missing, not found Eigen3 during VOTCA installation

On Thu, Jul 19, 2018 at 09:47 Christoph Junghans wrote: > On Thu, Jul 19, 2018 at 9:33 AM, 'Andrey Brukhno' via votca > wrote: > > > > > > On Thursday, July 19, 2018 at 3:27:52 PM UTC+1, Christoph Junghans wrote: > >> > >> On Wed, Jul 18, 2018 at

Re: [votca] special tpr for RDF calculations

for interaction PO-PO > rdf calculation is already done > Calculating average rdfs and its errors for interaction PO-NH > rdf calculation is already done > Calculating average rdfs and its errors for interaction NH-NH > > > > On Sun, Jul 22, 2018 at 1:26 PM, Christoph Junghan

Re: [votca] special tpr for RDF calculations

On Mon, Jul 23, 2018 at 2:39 AM, 'Andrey Brukhno' via votca wrote: > > On Mon, Jul 23, 2018 at 2:22 AM, Christoph Junghans > wrote: >> >> On Sun, Jul 22, 2018 at 1:27 PM, 'Andrey Brukhno' via votca >> wrote: >> > Thanks for your reply Christoph. >> &

Re: [votca] special tpr for RDF calculations

ritical csg_stat' is due to my > addition of echo. Well, the other lines with "Running critical command" show that the logging actually works. Did you overload calc_rdf_generic.sh with your own version? Otherwise, I would say your installation is bourked up. Christoph > > Andrey > > O

Re: [votca] special tpr for RDF calculations

msg "For a more verbose log see: ${CSGLOG##*/} (or csg_inverse.log)" >fi > > This worked before and did not affect the workflow. Glad, you found it and it is not VOTCA's original code. I remember now that you did this modification for a reason, which I didn't lik

Re: [votca] special tpr for RDF calculations

On Mon, Jul 23, 2018 at 6:39 AM, 'Andrey Brukhno' via votca wrote: > On Mon, Jul 23, 2018 at 1:17 PM, Christoph Junghans > wrote: >> >> On Mon, Jul 23, 2018 at 2:39 AM, 'Andrey Brukhno' via votca >> wrote: >> > >> > On Mon, Jul 23, 2018

Re: [votca] Missing, not found Eigen3 during VOTCA installation

On Wed, Jul 18, 2018 at 12:20 PM, Christoph Junghans wrote: > On Wed, Jul 18, 2018 at 12:04 PM, 'Andrey Brukhno' via votca > wrote: >> Hello, >> >> The last time I was installing the CSG package in my Ubuntu (up-to-date 2014 >> LTS) I got this erro

Re: [votca] csg_reupdate error: property not found: re.function

cr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message

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