2016-08-29 14:08 GMT-06:00 Chang Woon Jang <[email protected]>: > Dear Votca Users, > > > Dihedral potential obtained from is range -3.14 to 3.14. I would like to > convert it to gromacs format using csg_call. How do I make options.xml file? What is the csg_call command you are running? Do you use the "--ia-type dihedral" option to specify you are converting a dihedral?
Christoph > When I use the following xml file, it only produce from 0 to 3.14 not -3.14. > > <cg> > <bonded> > <!-- name of the interaction --> > <name>bond</name> > <min>0.285</min> > <max>0.615</max> > <step>0.001</step> > </bonded> > <inverse> > <gromacs> > <pot_max>1e8</pot_max> > <table_end>3.14</table_end> > <table_bins>0.001</table_bins> > </gromacs> > </inverse> > </cg> > > Thank you. > > > Best regards, > Changwoon Jang, > > -- > 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 https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
