[gmx-users] about NPT run

Justin A. Lemkul jalemkul at vt.edu
Fri Sep 17 03:15:38 CEST 2010

zhongjin wrote:
> Hi,
>     I want to run a NPT run,could I put some groups into position 
> restraint, or make them frozened ?
>     I find it is OK in NVT ensemble. But I am not sure whether it is proper.

Frozen groups cannot have their coordinates scaled by pressure coupling.  I 
believe this can lead to spurious contributions to the virial and pressure, so 
it is generally recommended that NPT not be combined with frozen groups.


>     Thanks!
> Zhongjin He


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