[gmx-users] intermolecular vdw & intramolecular vdW

Ryoma Sasaki oneself3246 at gmail.com
Sat Sep 29 11:34:32 CEST 2018

Dear GROMACS experts

I'd like to change the vdW potential function depending on whether it is intermolecular interaction or intramolecular one.

Which routine should I change to realize this simulation ?

I have tried to modify src/gmxlib/nonbonded/nb_generic.c ,but I can not distinguish between inter- or intra-.

I'd like to use this in ~1000 molecules(~44000 atoms) simulation.

Thank you

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