jalemkul at vt.edu
Thu Sep 12 15:26:18 CEST 2019
On 9/11/19 6:50 AM, m g wrote:
> Dear Justin,I'm simulating 400 molecules of naphthalene in NPT ensemble at gas phase. Is it true that I set water compressibility in .mdp file? What must I do? Should I look for naphthalene isothermal compressibility in articles to use it?Thanks,Sana
If you're simulating in the gas phase, you shouldn't be using an NPT
ensemble and therefore the compressibility is irrelevant. Use NVT.
Justin A. Lemkul, Ph.D.
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