[gmx-developers] different nb parameters for inter and intramolecular interactions
shnek at tiscali.cz
Wed Jul 27 15:36:11 CEST 2005
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
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...
thank you for any advice. best regards,
_ at _"
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