[gmx-users] Question regarding compatibility of UFF and GROMACS

David van der Spoel spoel at xray.bmc.uu.se
Fri Jan 4 17:30:36 CET 2008

Subhashis Biswas wrote:
> Hi,
> 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.

If *you* can specify which potential forms are used in UFF it is 
straightforward to determine whether you can use it with GROMACS. As 
long as it consists of pair potentials for the nonbondeds, it should 
work fine.

> Thanks so much for your help.
> regards,
> Subhashis
> 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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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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