[gmx-users] compressibility

Justin Lemkul 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.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


More information about the gromacs.org_gmx-users mailing list