[gmx-developers] different nb parameters for inter and intramolecular interactions
hessb at mpip-mainz.mpg.de
Wed Jul 27 16:41:51 CEST 2005
>On Wed, 2005-07-27 at 15:36 +0200, Lubos Vrbka wrote:
>>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.
You could use tabulated LJ potentials.
If you really only have two types of interactions
you can fill the dispersion table with the one and the repulsion table with
the other Buckingham potential and then set the c6 and c12 parameters
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