Dear experts, I want to simulate a graphene sheet with MARTINI force field. (In MARTINI FF, the banzene is represented with 3 beads) The problem I encountered with is the dihedral parameter. I searched papers and found that the dihedral parameters for the sheet are K=3.1, n=2 and phi =180. just that
The parameter (itp) and the gro I used is in the zip-file below: https://drive.google.com/open?id=0B8rMZ-61IzIWQS0tTTE1Qk9aM28 It is noteworthy that I tried both dihedral type 3 4.000 0.000 -4.000 0.000 0.000 0.000 and 1 180.00 2.0 2 but in every EM run, the forces are high. Could you please help me how to place the parameter in the topology? and what should order of indices be? Is they correct? Regards -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
