[gmx-users] density and intramolecular interactions
ale.odinokov at gmail.com
Fri Sep 11 10:28:05 CEST 2009
I have a model for liquid benzene. In this model all bonds are treated as
harmonic potentials. When I use larger constants for these potentials (to
make molecules more planar), the average density of my benzene (from NPT
ensemble) becomes lower. Does virial depend on intramolecular interactions?
If a want to make benzene molecules completely rigid (through the virtual
sites, for example), can I use the same parameters for intermolecular
Thank you in advance,
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