[gmx-users] Charmm force field with gromacs

Justin A. Lemkul jalemkul at vt.edu
Fri Jun 18 20:25:16 CEST 2010

Sai Pooja wrote:
> Hi,
> I need to use charmm22 all atom force field with gromacs. What would be 
> the best way to do this?
> a) Use perl scripts

If you want CHARMM22, you'll have to implement it yourself.  This may require 
the use of the Perl scripts that are somewhere on the Gromacs site, but those 
are somewhat old and the code and/or file formats may have changed.

> b) Use a git version in which charmm is implemented

The git version provides CHARMM27, I believe.


> Pooja
> -- 
> Quaerendo Invenietis-Seek and you shall discover.


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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