Hi,
For position restraints there is an mdp option refcoord_scaling that sets how
the reference positions are affected by pressure scaling.
Berk
Date: Thu, 16 Sep 2010 21:15:38 -0400
From: jalem...@vt.edu
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] about NPT run
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
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
