Dear Berk: Thank you so much for your help!
I read your paper: " Determing the shear viscosity of model liquids from molecular dynamics simulations" You used NVT? My question is which one is better? NPT or NVT? "Strictly speaking it might be incorrect, but since pressure scaling is usually less than 1% it will not affect your results significantly." So technically we should use NVT for the periodic perturbation method, right? Thanks! On Tue, May 26, 2009 at 12:03 AM, Berk Hess <g...@hotmail.com> wrote: > Hi, > > Yes, you can use NPT, the code takes care of this properly. > Strictly speaking it might be incorrect, but since pressure scaling is > usually less than 1% > it will not affect your results significantly. > > Berk. > > ------------------------------ > Date: Mon, 25 May 2009 15:19:10 -0700 > From: yson...@asu.edu > To: gmx-users@gromacs.org > Subject: [gmx-users] Viscosity using periodic perturbation method > > > Dear users: > > I was trying to calculate the viscosity of liquid system using periodic > perturbation method. Does this method require NVT ensemble simulation in > stead of NPT ? Because I read some literature on periodic perturbation > method. they all used NVT. I did not found any information about this on > the manual. Can I use NPT Non-equilibrium MD in order to use periodic > perturbation method? Thanks in advance! > -- > Yanmei Song > Ph.D. Candidate > Department of Chemical Engineering > Arizona State University > > ------------------------------ > Express yourself instantly with MSN Messenger! MSN > Messenger<http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/> > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.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 > -- Yanmei Song Ph.D. Candidate Department of Chemical Engineering Arizona State University
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