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.
