[gmx-users] ACE - NME caps

Krzysztof Kuczera kkuczera at ku.edu
Thu Feb 16 18:06:18 CET 2012

ACE and NH2 caps are present in the gromacs-4.5.5 distribution for CHARMM27;
To make others, you can compare the existing GMX/charmm27 topology to 
the original CHARMM topology files and proceed by analogy (+read manuals!)

On 2/16/12 5:03 AM, Vasileios Tatsis wrote:
> 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

Krzysztof Kuczera
Departments of Chemistry and Molecular Biosciences
The University of Kansas
2010 Malott Hall
Lawrence, KS 66045
Tel: 785-864-5060 Fax: 785-864-5396 email: kkuczera at ku.edu

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