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Hi,<br><br>For position restraints there is an mdp option refcoord_scaling that sets how<br>the reference positions are affected by pressure scaling.<br><br>Berk<br><br>> Date: Thu, 16 Sep 2010 21:15:38 -0400<br>> From: jalemkul@vt.edu<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] about NPT run<br>> <br>> <br>> <br>> zhongjin wrote:<br>> > Hi,<br>> > I want to run a NPT run,could I put some groups into position <br>> > restraint, or make them frozened ?<br>> > I find it is OK in NVT ensemble. But I am not sure whether it is proper.<br>> <br>> Frozen groups cannot have their coordinates scaled by pressure coupling. I <br>> believe this can lead to spurious contributions to the virial and pressure, so <br>> it is generally recommended that NPT not be combined with frozen groups.<br>> <br>> -Justin<br>> <br>> > Thanks!<br>> > Zhongjin He<br>> > <br>> > <br>> > <br>> > <br>> <br>> -- <br>> ========================================<br>> <br>> Justin A. Lemkul<br>> Ph.D. Candidate<br>> ICTAS Doctoral Scholar<br>> MILES-IGERT Trainee<br>> Department of Biochemistry<br>> Virginia Tech<br>> Blacksburg, VA<br>> jalemkul[at]vt.edu | (540) 231-9080<br>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin<br>> <br>> ========================================<br>> -- <br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists<br> </body>
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