[gmx-users] dppc's simulation
kzong at 263.sina.com
Fri Feb 28 09:25:33 CET 2003
Thanks you very much for your help. By the way, what's the best parameters for pure dppc's simulation in NPT ensemble? In gromacs's homepage, it provides two force field modified for lipid's simulation, and one of them(ffgmx_lipids.tar.gz) could work with dppc.itp from Dr. Peter Tieleman's website and the other one could not. which one is the better?
----- Original Message -----
From: "David van der Spoel" <spoel at xray.bmc.uu.se>
To: <gmx-users at gromacs.org>
Sent: Wednesday, February 26, 2003 8:51 PM
Subject: Re: [gmx-users] dppc's simulation
> On Wed, 2003-02-26 at 09:48, Chen Hao wrote:
> > Dear David:
> > It seems you are right. But now I have another question, first I simulate at constant volume(NVT) to equilibrate, everything is ok, then when I do simulation at constant pressure(NPT), mdrun report the following messages and freeze:
> change tau_p to 2 ps or so. It is way to small.
> Groeten, David.
> Dr. David van der Spoel, Dept. of Cell & Mol. Biology
> Husargatan 3, Box 596, 75124 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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