[gmx-users] change force field parameters

[David]

On Mon, 2005-07-18 at 17:05 -0500, javier wrote:
> Hi, In Gromacs you have several forcefields available, Gromos96, (for
> ua), OPLS…..but I would like that someone give me an idea of how much
> difficult is to change force field parameters on GROMACS?

The problem is to find sensible parameters that are compatible with the
rest of the force field.
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> I would like to use my own bond stretching constants or my own values
> of  LJ parameters….. within Gromos96 Forcefield. Or, should I defined
> a new forcefield? If so How could I do it?
File formats are described (in part at least) in chapter 5.
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> Thanks a lot
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> Javier
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> **************************************
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> 
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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
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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