Hello, everyone. I used the Mark's script's to convert the CGenff (version 2b7 ) parameter file to Gromacs .itp files. In the ffcharmmnb.itp, the script gave the c6 and c12, while the charmm's ffnonbond.itp showed epsilon and sigma.I do not understand the relation between the c6/c12 and epsilon and sigma, and I have a poor Perl skill. Can someone give me a solution? In addition, the script makes all atoms' charge zero in the file, which is not the case in the ffnonbond.itp. Why is it?
Thank you! Qing Liu -- View this message in context: http://gromacs.5086.n6.nabble.com/The-problem-of-converting-CGenff-parameters-to-those-of-Gromacs-tp5002042.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
