[gmx-users] intermolecular vdw & intramolecular vdW

[Ryoma Sasaki]

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