I run csg_call --options table.xml convert_potential xvg --type dihedral 1dihedralRES table_d1.xvg
with xml options as before where <table_bins>0.05</table_bins> but my table_d1.xvg is spaced every 10 degrees. Could you advise please? On Thursday, August 15, 2013 2:37:54 PM UTC+1, [email protected] wrote: > > 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.
