OK thank you Omer, for you response
The group PROTEIN isn't very large as the group NONPROTEIN, therefore its total kinetic energy fluctuates more. --Omer. On Wed, Sep 16, 2009 at 12:10, Stephane Abel <stephane.a...@cea.fr> wrote: > tc-grps = Protein Non-Protein ; two coupling groups - more accurate > tau_t = 0.4 0.4 ; time constant, in ps > ref_t = 310 310 ; reference temperature, one for each group, in K Energy Average RMSD Fluct. Drift Tot-Drift > > ------------------------------------------------------------------------------- > Temperature 310 2.46886 2.46886 6.12135e-07 0.0171398 > T-Protein 310 32.1134 32.1117 -4.10352e-05 -1.14898 > T-Non-Protein 310 2.47549 2.47548 8.55869e-07 0.0239643 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://lists.gromacs.org/pipermail/gmx-users/attachments/20090917/08293573/attachment-0001.html ------------------------------ Message: 4 Date: Thu, 17 Sep 2009 01:39:15 -0700 From: Darrell Koskinen <darre...@ece.ubc.ca> Subject: [gmx-users] Periodic Boundary Conditions & Location of Atoms Near Box Edges To: gmx-users@gromacs.org Message-ID: <4ab1f5b3.5060...@ece.ubc.ca> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Dear GROMACS Gurus, In order to correctly model an infinite graphene sheet using periodic boundary conditions, should the box edges be located at the midpoints between the atomic bonds? Thanks. Darrell ------------------------------ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! End of gmx-users Digest, Vol 65, Issue 97 ***************************************** _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
