On Fri, Jul 5, 2019 at 12:59 AM Souvik Chakraborty <[email protected]> wrote: > > 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. Looks good to me! Is the error still the same?
Try to add <program>gromacs</program> inside the <inverse> block at the end of your xml file. It shouldn't be necessary, but it also doesn't hurt. Christoph > > 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. -- 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. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e5Pf4pT4yGpAS8RzYdakr4zTWbM9BrAMPLguxvCLpURxg%40mail.gmail.com. For more options, visit https://groups.google.com/d/optout.
