[gmx-users] ACE - NME caps

Vasileios Tatsis basilhs_t at yahoo.gr
Thu Feb 16 12:03:37 CET 2012

Dear Gromacs users,

I would like to use the ACE and NME (or NAC) caps for the NH and CO termini of a peptide, but unfortunately in charmm27 ff these groups do not exist. Although, in the file aminoacids.hdb there is the notation ACE.

Also, in gromos43a1 and gromos53a6 ffs only the parameters for the group NH2 are found. 

It would be very helpful if I could find the parameters of ACE and NME caps for the charmm27 force field and the parameters of NME for gromos43a1 and gromos53a6, in order to integrate them in the parameter files of Gromacs.

Thanks in advance
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