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.
-Justin
Thanks!
Zhongjin He
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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