[gmx-users] POPC: ff53a6 and CHARMM36 formats

Anirban Ghosh reach.anirban.ghosh at gmail.com
Tue May 1 13:55:17 CEST 2012


I have a equilibrated POPC bilayer (100 ns run) that I have run using
GROMOS ff53a6 FF. Now, I wish to use this POPC bilayer for a new simulation
using CHARMM36 FF in GROAMCS 4.5.5. There are differences in atom naming
conventions (N, P, C, O) between this two FFs as a result of which pdb2gmx
gives error. Can these atom names (hydrogens can be ignored) of my
equilibrated POPC bilayer be changed manually and then used with CHARMM36
FF? Thanks a lot in advance.


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