[gmx-users] exclude vdw interactions for pair of residues

Shreyas Supekar s.supekar at students.iiserpune.ac.in
Mon Sep 24 11:42:49 CEST 2012

Dear gmx-users,

I have a system of psuedo-atoms immersed in water. I want no vdw
interactions among the psuedo-atoms but I do need psuesoatom-water
interactions. Basically I need the psuedo-atoms fixed. I know I can use
freeze or position restraints to fix them but the number of psuedo-atoms is
large(~20000) and so its a waste of my computer resources to calculate all
such psudoatom-psuedoatom nonbonded interactions. Please let me know if any
such trick exists.


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