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

David spoel at xray.bmc.uu.se
Wed Jul 27 16:39:20 CEST 2005

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 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

More information about the gromacs.org_gmx-developers mailing list