[gmx-users] Question regarding compatibility of UFF and GROMACS
leafyoung at yahoo.com
Fri Jan 4 18:31:12 CET 2008
gromacs manual has the answer (FF terms) for you.
Subhashis Biswas wrote:
> I know this issue has been discussed in some form before, but hough
> may be I resurface it again. Is it possible to transfer a UFF
> forcefield to a GROMACS forcefield with help of a script? UFF
> force-field cannot be used in GROMACS as per my understanding, and I
> renamed the FF types of an UFF based small peptide to GROMACS by hand,
> but I am afraid this will take for ever in longer systems.
> Also if someone can highlight upon what is the basic difference in UFF
> type forcefields and GROMACS (parameter or potential function-wise)
> that would be great.
> Thanks so much for your help.
> Subhashis Biswas
> Post-doctoral Research Associate
> Department of Energy, Environment & Chemical Engineering
> Washington University in St Louis
> 1 Brookings Drive, Mail Stop 1180
> St Louis, MO 63130
> biswass at seas.wustl.edu
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