Dear Christoph, I am attaching here the fmatch.xml file that I borrowed from the force-matching directory of Hexane tutorial example to use for my system.
I also attach the run script. Please help me to identify the mistake. I will amend accordingly. Thanks. -Souvik On Wednesday, 3 July 2019 15:17:13 UTC+8, Souvik Chakraborty wrote: > > Dear users, > > I have found the errors (snaps are attached herewith) while performing > 'csg_call' to generate table_*.xvg files. I can see input_*.pot files > have been generated fine. > > > The errors appeared during this command: > > csg_call --ia-type non-bonded --ia-name A-A --options fmatch.xml > convert_potential gromacs --clean input_A-A.pot table_A_A.xvg > > > Looking for any help. > > Thanks in advance! > > Regards, > > Souvik > > > -- 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. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/a14150cf-8420-46f7-b6d3-dd829d1987ea%40googlegroups.com. For more options, visit https://groups.google.com/d/optout.
fmatch.xml
Description: XML document
#! /bin/bash -e #equilibration time in Gromacs units (ps) equi=200 echo equi = $equi echo "Running force matching" csg_fmatch --top ../md-npt-2ns-force.tpr --trj ../md-npt-2ns-force.trr --begin $equi --options fmatch.xml --cg pva-5mer-cg.xml #integrate force tables to get potential csg_call table integrate bond.force bond.pot csg_call table linearop bond.pot bond.pot -1 0 csg_call table integrate angle.force angle.pot csg_call table linearop angle.pot angle.pot -1 0 csg_call table integrate dihedral.force dihedral.pot csg_call table linearop dihedral.pot dihedral.pot -1 0 csg_call table integrate A-A.force A-A.pot csg_call table linearop A-A.pot A-A.pot -1 0 cp bond.pot input_bond.pot cp angle.pot input_angle.pot cp dihedral.pot input_dihedral.pot cp A-A.pot input_A-A.pot csg_call --ia-type bond --ia-name bond --options fmatch.xml convert_potential gromacs --clean input_bond.pot table_b1.xvg csg_call --ia-type angle --ia-name angle --options fmatch.xml convert_potential gromacs --clean input_angle.pot table_a1.xvg csg_call --ia-type dihedral --ia-name dihedral --options fmatch.xml convert_potential gromacs --clean input_dihedral.pot table_d1.xvg csg_call --ia-type non-bonded --ia-name A-A --options fmatch.xml convert_potential gromacs --clean input_A-A.pot table_A_A.xvg
