[gmx-users] question about compass ff

Justin A. Lemkul jalemkul at vt.edu
Wed Jun 2 13:23:45 CEST 2010

Andrei Neamtu wrote:
> Dear all,
> does anyone know if it is possible to somehow use COMPASS or CVFF
> forcefields in Gromacs?

You can probably implement just about anything by creating the right files 
(.itp, nb.itp, bon.itp, .rtp, etc).  Quite a bit of work, but not too 
conceptually difficult.  Whether or not there need to be changes to the source 
code to accommodate new force fields may be another issue.


> Thanks,
> Andrei


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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