Thank you, Mark. I have one more question for the confirmation. So, if there is other asymmetries (e.g. initially the fluid is at one side and the other side is empty, and as time goes on, it spreads to the empty side - non-equilibrium process. In flow direction there is no periodicty while periodic in other two directions), do I have to turn off the center-of-mass removal (e.g. nstcomm = 0) ?
Thank you in advance for your kind consideration. Jae H. Park ---- Original message ---- >Date: Tue, 11 Jul 2006 10:09:50 +1000 (EST) >From: "Mark Abraham" <[EMAIL PROTECTED]> >Subject: Re: [gmx-users] Question about center-of-mass removal >To: "Discussion list for GROMACS users" <gmx- [EMAIL PROTECTED]> > >> Dear all; >> >> I have very simple question about center-of-mass removal, >> which would be very easy for the expert like you. >> When we dealing with the system whose center-of-mass is moving >> (e.g. initially the fluid is at one side, and as time goes on, >> it spreads to other direction), do we still have to remove the >> center-of-mass motion (e.g. nstcomm = 1) ? > >Unless you're building in some other asymmetry, your diffusion will be in >both directions, so your COM motion should still be zero. You can see this >clearly if you consider the separate COM of your two fluids - they aren't >changing on average. Thus I guess that enforcing COM is probably OK. > >Mark > >_______________________________________________ >gmx-users mailing list gmx-users@gromacs.org >http://www.gromacs.org/mailman/listinfo/gmx-users >Please don't post (un)subscribe requests to the list. Use the >www interface or send it to [EMAIL PROTECTED] >Can't post? Read http://www.gromacs.org/mailing_lists/users.php ======================================= Jae Hyun Park, Ph.D. Postdoctoral Associate 3221 Beckamn Institute University of Illinois at Urbana-Champaign 405 North Mathews Avenue Urbana, IL 61801 (Tel) 217-244-4353, (FAX) 217-244-4333 (E-mail) [EMAIL PROTECTED] _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
