Hi all, I am new in Gromacs. I used umbrella samplings in my simulations of 2 peptide chain with 1 positive charge and 1 negative charge on each chain. However, this 2 chain is sticking together even at high force (1ooo mol*nm^2).
below is the pull.ppa file that i used: verbose = no runtype = umbrella ngroups = 1 group_1 = FEFK_1 reference_group = FEFK_2 reftype =com K1 = 1000 pulldim = Y Y Y pos = 2 2 2 Is the .ppa file correct? Please suggest what can I do in order to separate this 2 peptide chains. Thanks in advance. -- Best regards, Huey Ling _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
