[gmx-users] CHARMM36 Termini Topology Incomplete

João Rodrigues j.p.g.l.m.rodrigues at gmail.com
Mon May 4 21:43:54 CEST 2015

Hi all,

I am trying to setup a simulation of a peptide with neutral termini, using
the CHARMM36 port from the MacKerell lab. While pdb2gmx works well, grompp
fails with several erros about missing parameters, e.g.:

ERROR 1 [file topol.top, line 1225]:
  No default U-B types


ERROR 4 [file topol.top, line 1689]:
  No default Proper Dih. types

All these are related to the termini, whether I use CT2 or COOH, or NH2.
Could I copy the missing parameters from the old CHARMM27.ff files? Or
should I contact the developers directly? The default charged termini work

Or should I add the ACE/NMA caps in f.e. Pymol?



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