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!)
Krzysztof
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
Professor
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: [email protected]
http://oolung.chem.ku.edu/~kuczera/home.html
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
