Re: [votca] Re: error boost::bad_any_cast

did not complain). This case this not work. I tried building above version setting gromacs dependencies and it works. I guess, something was screwed up in your previous version, but anyhow, I am glad that it works now. Christoph Cheers, Vikram From: Christoph Junghans Sent: ‎Thursday‎

Re: [votca] FIrst IBI iteration explodes

at the energy file to see, which contribution to the energy blows up. Or replace the potential one by one by a Lennard Jones to find the bad one. Christoph Thanks for your help, Dan. On Wednesday, 28 January 2015 15:49:53 UTC, Christoph Junghans wrote: 2015-01-28 7:45 GMT-07:00 Daniel Allen

Re: [votca] FIrst IBI iteration explodes

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Re: [votca] Can thermoforce be calculated not only with Gromacs?

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Re: [votca] any means to suppress Reading frame numbers (not to output) in inverse.log - creates huge logs, hard to check on the run

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Re: [votca] any means to suppress Reading frame numbers (not to output) in inverse.log - creates huge logs, hard to check on the run

...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at http://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

Re: [votca] Re: error boost::bad_any_cast

. 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 an email to votca

Re: [votca] topol.xml for multi-component systems

UTC, Christoph Junghans wrote: 2015-03-13 3:21 GMT-06:00 Daniel Allen daniela...@gmail.com: Hi Christoph, I only start from 0 because VOTCA indexes from 0 doesn't it? If I run csg_dump --top topol.xml I get: List of molecules: molecule: 1 PEO16-PBO22 beads: 401 0 Name 1::H0 Type H0

Re: [votca] Installing votka on Mac OS 10.10

. -- 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

Re: [votca] redirecting input to csg_boltzmann

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. For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received

Re: [votca] Can thermoforce be calculated not only with Gromacs?

2015-01-29 5:40 GMT-07:00 Jakub Krajniak jkrajn...@gmail.com: On 28 January 2015 at 22:59, Christoph Junghans jungh...@votca.org wrote: 2015-01-28 10:32 GMT-07:00 Jakub Krajniak jkrajn...@gmail.com: Hi, Am I right that calculating thermoforce can only be done with GROMACS engine? I

Re: [votca] how to get a CG trajectory with forces

=csgapps#hg%2Ftraj_force. I hope it helps. Cheers, Sikandar On Tue, Apr 7, 2015 at 1:33 PM, Christoph Junghans jung...@votca.org wrote: Hi, Am 07.04.2015 07:52 schrieb Albert Solernou a.sol...@gmail.com: Hi, do you know how can I get a CG trajectory that includes the forces? I have

Re: [votca] Trying to install votca dev in macbook pro 10.8

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. For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received

Re: [votca] Problem with excluded beads

. -- 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

Re: [votca] Trying to install votca dev in macbook pro 10.8

2015-04-27 4:01 GMT-06:00 Vitalie Botan vitalie.bo...@gmail.com: Done. You can now link it on the main Installation guide. Thanks a lot! I have just added the link to the main Installation guide. Christoph Best, --Vitalie On Monday, April 27, 2015 at 4:02:14 AM UTC+2, Christoph Junghans

Re: [votca] problems with pressure coupling

-file? Thanks Stefan Am Freitag, 15. Mai 2015 00:22:52 UTC+2 schrieb Christoph Junghans: Hi, I am not 100% sure, where the error is. What exactly did you modify? You can have a look at calc_pressure_gromacs.sh to see what VOTCA actually does, but basically we take the output from

Re: [votca] how to get a CG trajectory with forces

Hi, Am 07.04.2015 07:52 schrieb Albert Solernou a.soler...@gmail.com: Hi, do you know how can I get a CG trajectory that includes the forces? I have a gromacs trajectory and: Yes, this function is simply not implemented! It isn't hard to do, but nobody needed it so far. Cheers, Christoph

Re: [votca] Reading Lammps topology and dump into csg_stat

/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 receiving emails from it, send an email

Re: [votca] Reading Lammps topology and dump into csg_stat

://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 an email to votca+unsubscr...@googlegroups.com

[votca] Re: votca for lammps

and Energy-saving Institute of Process Engineering Chinese Academy of Sciences Beijing 100190 China -- 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

Re: [votca] Re: votca for lammps

is part of gromacs and hence without gromacs support votca cannot read xtc files. Christoph 在 2015年6月17日星期三 UTC+8下午7:16:57，Christoph Junghans写道： Am 17.06.2015 05:12 schrieb Feng Huo huof...@gmail.com: Hi, I have download the votca-dev code. Then I can test the lammps example. But I have

Re: [votca] Reading Lammps topology and dump into csg_stat

, send email to votca@googlegroups.com. Visit this group at http://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

Re: [votca] Parametrization --- LAMMPS

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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de

Re: [votca] Update cycle does not work: bad array value in line 41 in imc.purify

: no Update potential A-B : no David Am Dienstag, 18. August 2015 23:13:16 UTC+2 schrieb Christoph Junghans: 2015-08-18 4:15 GMT-06:00 David Rosenberger jupp...@googlemail.com: Dear VOTCA developers and users, I have tried to run IMC for a binary mixture with update cycles. But instead

Re: [votca] Update cycle does not work: bad array value in line 41 in imc.purify

. -- 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 to votca

Re: [votca] Pressure correction and inverse monte carlo (IMC)

, send email to votca@googlegroups.com. Visit this group at http://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

Re: [votca] Errors uuring building votca and gromacs using build.sh

at http://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 receiving

Re: [votca] possible bug in csg_call convert_potential gromacs

+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at http://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

Re: [votca] possible bug in csg_call convert_potential gromacs

/votca/source/detail?r=b55a188fd63a7fbe41ded24d9c54bef05bc85aabrepo=csg-manual Cheers, Albert On 07/14/2015 01:33 PM, Christoph Junghans wrote: 2015-07-14 5:54 GMT-06:00 Albert Solernou a.soler...@gmail.com: Hi, I think that there is a bug in csg_call, version 1.3-dev hgid

[votca] move to git and github

Dear all, Google Code is closing its doors and as a result of that VOTCA's project page and source code repositories on Google Code are now read-only. Repositories, Issue tracker and Wiki have been moved to github: https://github.com/votca Cheers, Christoph -- Christoph Junghans Web

Re: [votca] converting potential to gromacs

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 http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://

Re: [votca] Re: IBI for a polymer-water system

eived 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 to votca@googlegroups.com. > Visi

Re: [votca] Re: IBI for a polymer-water system

oup. > 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 http://groups.google.com/group/votca. > For more options, visit https://g

Re: Private message regarding: [votca] Fmatch.xml query: single interactions vs all-at-once

ze in the xml file Christoph > > Many thanks! > Romnik > > > > > On Tuesday, 20 October 2015 17:17:00 UTC+1, Christoph Junghans wrote: >> >> csg_fmatch failed, right? Did you ran out-of-memory? What was the error >> message? >> >> 2015-10-20 7:47 GM

Re: [votca] Fmatch.xml query: single interactions vs all-at-once

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Re: [votca] Re: Iterating selected potentials

nd 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. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphy

Re: [votca] Re: Restart a crashed run

additional options to the csg_inverse command? >> >> Thanks in advance. >> >> -Pallavi Banerjee > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving ema

Re: [votca] Fmatch.xml query: single interactions vs all-at-once

hat, in the former case the least square is minimize for a single interaction not considering the others, while in the latter it is minimized for all at once. This might lead to different solutions. Christoph > Thanks a lot ! > > Nickya > > > > 在 2015年11月11日星期三 UTC+8上午5:48:06，Christ

Re: [votca] Re: Iterating selected potentials

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 http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web

Re: [votca] Re: Iterating selected potentials

ceived 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 to votca@googlegroups.com. >

Re: [votca] Hybrid FM of hexane (issue with my potential)

-bonded. > My simulation appeared to show all of my hexane molecules clumping together > (literally a giant ball of dense hexanes). > > I compared my non bonded potential e.g. A-A, to the potential given in the > paper: > > Victor Ruehle, Christoph Junghans, Macrolmol. Theory

Re: [votca] How to calculate other bonded distributions that did not iterate over in each iteration?

sage 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 to votca@googlegroups.com. > Visit this group at h

Re: [votca] Restart a crashed run

oglegroups.com. > Visit this group at http://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 unsubsc

Re: [votca] Re: Restart a crashed run

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Re: [votca] Re: Question about --map-ignore from csg_gmxtopol

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Re: [votca] Re: Question about --map-ignore from csg_gmxtopol

stMol.xml;SecondMol.xml;ThirdMol.xml" --map-ignore "second*;third*" > > Am I right? > > Thank you very much. > > Best regards, > Changwoon Jang > > On Wed, Oct 14, 2015 at 3:45 PM, Christoph Junghans <jungh...@votca.org> > wrote: >> >> 20

Re: [votca] csg_boltzmann question and tabulated potential file from it

top 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 http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Jun

Re: [votca] Re: bonded interactions

sed -i s/iterations_max\>$i_in/iterations_max\>$i_c/ settings.xml >> sh run.sh >>fi >> >> Please share your thought on this. >> >> Chandan >> -- >> Chandan kumar Choudhury >> NCL, Pune >> INDIA > > -- > You received this m

Re: [votca] bonded interactions

t; Please share your thought on this. > > Chandan > -- > Chandan kumar Choudhury > NCL, Pune > INDIA > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receivin

Re: [votca] Question about "VOTCA cannot make multiple molecules into one"

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Re: [votca] Re: Combining IBI and MARTINI

, 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. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://

Re: [votca] Re: Combining IBI and MARTINI

bscribe 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 http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/

Re: [votca] Fmatch.xml query: single interactions vs all-at-once

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Re: [votca] Re: Combining IBI and MARTINI

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Re: [votca] Re: run_genericsim.sh failed - whats the reason?

; frank. > > -- > 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

Re: [votca] What is a valid dist?

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Re: [votca] Re: csg_stat doesnt find angle distrib

Am 12.10.2015 12:43 vorm. schrieb "frank Zack" : > > Thx for your reply. > Actually, the tuples and triples defined within the cg_bonded block for bonds and angles are correct. Its a simple topology, so i think that should not be the problem (In my new configuration and

Re: [votca] Re: csg_stat doesnt find angle distrib

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Re: [votca] Correlation Analysis

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Re: [votca] Correlation Analysis

2015-10-06 9:38 GMT-06:00 Christoph Junghans <jungh...@votca.org>: > 2015-10-06 9:07 GMT-06:00 Pallavi Banerjee > <pallavis...@students.iiserpune.ac.in>: >> Hello Users, >> >> I am unable to figure out the way to plot the correlation between bonded >> para

Re: [votca] Potential processing

com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at http://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 t

Re: [votca] Re: Input files for ibi-bonded

@googlegroups.com. > Visit this group at http://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

Re: [votca] meaning of removing all fmatch options in the example of SPC/E water

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. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.c

Re: [votca] csg_boltzmann question and tabulated potential file from it

2015-10-09 12:33 GMT-06:00 Chang Woon Jang <changwoonj...@gmail.com>: > Dear Christoph Junghans, > >Can I use csg_inverse for getting bonded and non-bonded potentials > instead? Yes! Actually csg_inverse does iterative Boltzmann inversion of which calculating po

Re: [votca] Question about number of iterations for ibi

groups.com. > Visit this group at http://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.

Re: [votca] Re: Input files for ibi-bonded

to this group, send email to votca@googlegroups.com. > Visit this group at http://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 t

Re: [votca] Re: csg_stat doesnt find angle distrib

2015-10-12 10:34 GMT-06:00 Christoph Junghans <jungh...@votca.org>: > 2015-10-12 7:04 GMT-06:00 frank Zack <daybreaker...@gmail.com>: >> Hi Christoph, >> thank you for your help. Its really a brilliant tool even though its quite >> hard to handle.But I've already p

Re: [votca] fmatch and ibi

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

Re: [votca] Yosemite install issues.

> > Thanks, Marc > > -- > 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 gr

[votca] Re: VOTCA install

al/gsl/lib/libgslcblas.dylib > -DFFTW3_INCLUDE_DIR=/usr/local/fftw/include > -DFFTW3_LIBRARY=/usr/local/fftw/lib/libfftw3.dylib tools csg -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubs

Re: [votca] Input format not supported

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 to votca@googlegroups.com. > Visit this group at http://gro

Re: [votca] Tutorial Quick Question

roups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at http://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

Re: [votca] Water csg_inverse tutorial

ecause 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 to votca@googlegroups.com. > Visit this group at

Re: [votca] csg_resample produces a completely different potential to what I fed in.

oup. > 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 http://groups.google.com/group/votca. > For more options, visit https://gro

Re: [votca] votca 1.3 install

Am 28.09.2015 5:11 nachm. schrieb "Marc Charendoff" : > > Hello, > > > Another dumb question - can I assume that the Handout webpage still has the applicable steps for the new votca install? Yes, the tutorials on the handout page work with votca 1.3! > >

Re: [votca] IBI for bonded

r...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at http://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 mes

Re: [votca] Boost install error for new version of VOTCA

m/votca/downloads> and here for newer versions: <https://github.com/votca/csg-manual/releases> Christoph > > Best Regards, > > Ryan > > > On Friday, September 25, 2015 at 5:38:34 PM UTC-5, Christoph Junghans wrote: >> >> 2015-09-25 10:01 GMT-06:00 rjadrich2 &l

Re: [votca] Urea-water tutorial

oup at http://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 sto

Re: [votca] Boost install error for new version of VOTCA

drich > > > -- > 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 em

Re: [votca] Boost install error for new version of VOTCA

toph > > Best, > > Ryan Jadrich > > > > > On Thursday, September 24, 2015 at 12:25:27 PM UTC-5, Christoph Junghans > wrote: >> >> 2015-09-24 11:00 GMT-06:00 rjadrich2 <rjad...@gmail.com>: >> > To whom this may concern, >> > >&

Re: [votca] an error occurred: coarse-grained bead is bigger than half the box

oup, send email to votca@googlegroups.com. > Visit this group at http://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 G

[votca] Votca 1.3_rc1 released

we will NOT fix any bugs in votca 1.2.X anymore, so we encourage everyone to update and use the new version. Cheers, The VOTCA team -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To u

Re: [votca] Exclusions in 1.2.4 vs 1.3_rc1

ssage 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 to votca@googlegroups.com. > Visit this group at http:

Re: [votca] errors during installation of VOTCA

ion "1.8.6") > -- Configuring incomplete, errors occurred! > See also "/usr/local/votca/src/tools/CMakeFiles/CMakeOutput.log". > See also "/usr/local/votca/src/tools/CMakeFiles/CMakeError.log". > > -- > You received this message because you are subscri

Re: [votca] Re: Error with generating exclusions list

ved 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 to votca@googlegroups.com. > Visit thi

Re: [votca] Installation errors for VOTCA 1.3

de) That is a problem in Gromacs, not VOTCA. Gromacs needs a single precision version of fftw (unless you build a double precision version of gromacs using GMX_DOUBLE=ON). However VOTCA needs a double precision version of fftw. In Ubuntu 14.04 both of them are part of the libfftw3-dev package, which also con

Re: [votca] Error with generating exclusions list

gt; "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 option

Re: [votca] Non-bonded interactions and electrostatic interaction

t;>> email to votca+un...@googlegroups.com. >>> To post to this group, send email to vo...@googlegroups.com. >>> Visit this group at https://groups.google.com/group/votca. >>> For more options, visit https://groups.google.com/d/optout. >> >> > -- > You

Re: [votca] Meaning of tabulated potential by csg_boltzmann tab

from csg_boltzmann > Tab use KJ/mol and KJ/mol-nm. > > If I am wrong, please correct me. > > Thank you. > > Best regards, > Changwoon Jang > > > On Tue, Dec 22, 2015 at 6:30 PM, Christoph Junghans <jungh...@votca.org> > wrote: >> >>

Re: [votca] Meaning of tabulated potential by csg_boltzmann tab

/ibi_lammps> Christoph > > I need to convert and format the energy and force for Lammps simulation. > > Thank you. > > Best regards, > Changwoon Jang > > > On Tue, Dec 22, 2015 at 5:44 PM, Christoph Junghans <jungh...@votca.org> > wrote: >> >> 201

Re: [votca] Meaning of tabulated potential by csg_boltzmann tab

ou. > > Best regards, > Changwoon Jang > > On Tue, Dec 22, 2015 at 7:14 PM, Christoph Junghans <jungh...@votca.org> > wrote: >> >> 2015-12-22 16:53 GMT-07:00 Chang Woon Jang <changwoonj...@gmail.com>: >> > Dear Christoph, >> > >> >

Re: [votca] Pattern for pressure correction

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 received t

Re: [votca] Re: Error with generating exclusions list

2015-12-15 9:48 GMT-07:00 Christoph Junghans <jungh...@votca.org>: > 2015-12-14 20:18 GMT-07:00 Pallavi Banerjee > <pallavis...@students.iiserpune.ac.in>: >> Hi Christoph, >> >> This option is used each time I need to make a topology file for the CG >> run

Re: [votca] fmatch results in nan for all values.

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

Re: [votca] pressure correction doesnt help

gt; Visit this group at http://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

Re: [votca] Re: How to use one specific cmake version to start ./build.sh

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 Web: http

[votca] VOTCA Tutorial

0-11, 2016 in Mainz, Germany Please check the web page for details: <http://www.cecam.org/workshop-1371.html> and don't hesitate to contact Denis or me if you have any questions. Cheers, Christoph   -- Christoph Junghans Web: http://www.compphys.de -- You received this mes

[votca] tabulated bonded interaction files cannot be read in gromacs-5.1

Hi all, Just FYI there is a bug in gromacs-5.1/5.1.1, which prevent gromacs from reading tabulated bonded interaction files, details: <http://redmine.gromacs.org/issues/1913> Should be fixed in gromacs-5.1.3! Cheers, Christoph -- Christoph Junghans Web: http://www.compphys.de -

[votca] votca 1.3 released

and re-adding of the "--excl" option to csg_boltzmann. Due to a lack of developers we will NOT fix any bugs in votca 1.2.X anymore, so we encourage everyone to update or at least to not bug us with bugs in the old version anymore ;-) Cheers, Christoph -- Christoph Junghans

Re: [votca] radial distribution function from csg_stat

eractions. I have driven tabulated potential > using ibi pressure correction method. Are there any suggestions for better > CG simulation to fix the density? > > Thank you. > > Best regards, > Changwoon Jang > > > > On Mon, Jun 27, 2016 at 3:15 PM, Christoph Junghans &

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