Hi Patrick,
I just checked with my installation of the latest version - it works. Are you sure you are using the updated version of votca/share/votca/scripts/inverse/potential_to_gromacs.sh? The faulty version should contain "tableend", the 2 e's being the typo. Did you maybe accidentally source the wrong votca version? You can check using 'csg_call --show convert_potential gromacs' which script it is actually calling. Hope it helps, Sebastian > Hi Christoph, > > Thanks for your reply. I visually inspected potential_to_gromacs.sh > to make sure it's the most recent version, which it is. > Unfortunately, the problem remains. Any other ideas? > > Kind regards, > Patrick > > On Aug 3, 12:22 pm, Christoph Junghans <[email protected]> wrote: > >> Hi Patrick, >> >> there was a small typo in potential_to_gromacs.sh, Victor fixed it a while >> ago: >> <http://code.google.com/p/votca/source/detail?r=89b4c1ab41a67acca31375...> >> >> Soupdatevotca, or change this two lines in your installation. >> >> Cheers, >> >> Christoph >> >> 2011/8/3 Patrick Kiley <[email protected]>: >> >> >> >> >> >> >> >> >> >> >>> Dear all, >>> >> >>> I would be greatful for any help provided, and apologies in advance if >>> this is an obvious problem! I have recently had success converting >>> bond potentials to gmx input (i.e "table_bx.xvg") using the command: >>> csg_call --ia-type bonded --options tempfil.xml convert_potential >>> gromacs my_pot.fitted table_b0.xvg >>> >> >>> tempfil.xml >>> <cg> >>> <inverse> >>> <gromacs> >>> <pot_max>1000000</pot_max> >>> <table_bins>.002</table_bins> >>> <table_end>4</table_end> >>> </gromacs> >>> </inverse> >>> </cg> >>> >> >>> This works very well. Gromacs accepts the tabulated potentials and >>> runs fine. >>> >> >>> However, I am now trying to do the same for angle potentials similarly >>> to what I found here: >>> http://groups.google.com/group/votca/browse_thread/thread/3926812904d... >>> >> >>> csg_call --ia-type angle --options tempfil.xml convert_potential >>> gromacs my_pot.fitted table_a0.xvg >>> >> >>> Unfortunately this fails with the output: >>> wrong range format, use min:step:max >>> ###################################################################################################################################################################################################################################################################################################################################################################################### >>> # >>> # >>> # >>> ERROR: >>> # >>> # critical: 'csg_resample --in BBA14-BBD15-BBA16.angle.dat.fitted -- >>> out smooth_BBA14-BBD15-BBA16.7nKSd --grid 0:.002: --comment Created on >>> Wed Aug 3 11:49:36 BST 2011 by patrick@pjk38 >>> called from potential_to_gromacs.sh, version 1.2 >>> settings file: /home/patrick/data/cg/rada/atomistic/map1/tempfil.xml >>> working directory: /home/patrick/data/cg/rada/atomistic/map1' failed # >>> # >>> # >>> ###################################################################################################################################################################################################################################################################################################################################################################################### >>> >> >>> I can't figure out why this is happening. I can see that the range >>> given in the error ("0:.002:") is definitely wrong because it is >>> missing the final value, but how do I fix this, and why would it work >>> for bonds but not angles? >>> >> >>> Kind regards, >>> Patrick >>> >> >>> -- >>> You received this message because you are subscribed to the Google Groups >>> "votca" group. >>> To post to this group, send email [email protected]. >>> To unsubscribe from this group, send email >>> [email protected]. >>> For more options, visit this group >>> athttp://groups.google.com/group/votca?hl=en. >>> >> -- >> Dr. Christoph JunghansVotcaCore 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 [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
