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=89b4c1ab41a67acca31375662cb9b5f7d5fc25f0&name=stable&repo=csg>
So update votca, 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/3926812904d1ec2d/fd64c970f745dbfd?lnk=gst&q=angles#fd64c970f745dbfd > > 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 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. > > -- 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 [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.
