On Thursday, August 15, 2013 1:08:58 PM UTC+1, [email protected] wrote: > > Dear Users, > > I am trying to create gromacs table for dihedrals: > > csg_call --options table.xml --ia-type bonded convert_potential gromacs > 9dihedralRES_extr table_d9.xvg > > where table.xml > > <cg> > <inverse> > <gromacs> > <pot_max>1e4</pot_max> > <table_end>180</table_end> > <table_bins>0.05</table_bins> > </gromacs> > </inverse> > </cg> > > But the table_d9.xvg starts from 0 to 180... I wish it starts from -180 to > 180. How can I specify it? > > Steven >
This command resamples and extrapolates... so not needed. I just want to convert my resampled and extrapolated dihedral to gromacs xvg: csg_call convert_potential xvg 19dihedralRES table_d19.xvg --type bond ERROR: table_to_xvg.pl: table for type non-bonded should begin with 0, but I found -180 How can I do this with dihedrals? Steven -- 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 [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
