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
[EMAIL PROTECTED]
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David.
________________________________________________________________________
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
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