Alexey Odinokov wrote:
Hi everyone,
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?
See manual Appendix B.
If a want to make benzene molecules completely rigid (through the virtual
sites, for example), can I use the same parameters for intermolecular
interactions?
That depends on how the parameters were developed. In general, assume
nothing until you've demonstrated they might be transferable to a new
context.
Mark
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