[gmx-users] (no subject)

PeiQuan Chen gromacs at 163.com
Sun May 4 11:49:01 CEST 2003

Dear gmx-users:
>OK, that looks good, experimental values reproduced within 1%. If you
>really want a shorter tau_p you probably need a larger box. Shorter
>tau_p means smaller pressure fluctuations, but larger box fluctuations.
>This is probably why your runs crash, because box < 2 cutoff.

>However, if you do a run of 1 ns or so, you'll probably see that your
>average pressure is correct, and that is what matters I'd say
   I have do a run of 5ns. But I get average pressure is not 1.0, while in the mdp file
I set the ref_p=1.0, and I get the average pressure is 3 or so. Is it any wrong with this simuations?

Sincerely yours
PeiQuan Chen
PeiQuan Chen 	Department of Chemistry, Nankai University
WeiJin Road 94, TianJin, 300071, P.R.China
phone:	(86)2223506728		Mobile Phone: (+86)13920675030
gromacs at 163.com	

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