[gmx-users] Question abouttau_p value!

[David van der Spoel]

On Tue, 2003-04-22 at 10:32, PeiQuan Chen wrote:
> Dear gmx-users：
>    I have some problem in run MD in a box of CCl4.
>    When I use the tau_p=5 to run, the simulation work smoothly. But when I change the tau_p to 2, the simulation
> crash. Can anybody tell me why? I have fixed the molecules using the constraints. 
>    And the value of tau_p=5 sound reasonable?
> 
Your cut-off is too close to half the box length and scaling makes the
box smaller than twice the cut-off
> 
> 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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> 
> 
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-- 
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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