[gmx-developers] different nb parameters for inter and intramolecular interactions

[David]

On Wed, 2005-07-27 at 15:36 +0200, Lubos Vrbka wrote:
> hi guys,
> 
> sorry to post it here, but i already tried gmx-users with no luck. maybe 
> someone who knows the code better might now...
> 
> is it possible to have in gromacs 2 sets of nonbonded parameters for the
> same atom types?
> our potential for water consists of following terms:
> coulombic interaction between all particles (including intramolecular)
> buckingham potential for O-H intramolecular
> buckingham potential for O-H intermolecular
Can't you use a Morse potential (bonded) instead?

> 
> therefore, i've two atom types (O and H) that have different nb 
> parameters for intramolecular and intermolecular interactions. can i 
> somehow define and use this setup in gromacs? i don't see any solution...
No you can not.
> 
> thank you for any advice. best regards,
> 
-- 
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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