[gmx-users] question about compass ff

[Justin A. Lemkul]

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.

-Justin

> Thanks,
> Andrei

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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