[gmx-users] nvt equilibration

Justin A. Lemkul jalemkul at vt.edu
Sat Nov 19 18:20:45 CET 2011

swati patel wrote:
> Hello Justin,
> I am curious to know that why have nvt equilibration is not performed in 
> umbrella sampling?

NVT is not necessarily required.  I just happen to know that the system used in 
the tutorial is rather robust and can proceed straight to NPT.  Typically NVT is 



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list