in the --help option for --type dihedral is not specified and it works now.
On Thursday, August 15, 2013 2:25:03 PM UTC+1, [email protected] wrote: > > > > 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.
