What I want to do is to first resample: csg_resample --in 1dihedralPOT_C --out 1dihedralRES --type cubic --grid -180:10:180
and then without extrapolation make a gromacs table directly with 0.05 bins. so csg_call --options table.xml --ia-type dihedral convert_potential gromacs 1dihedralRES table_d1.xvg does not work properly as extrapolation is done inbetween. How to skip extrapolation which is done wrong? On Thursday, August 15, 2013 3:08:17 PM UTC+1, [email protected] wrote: > > 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.
