[gmx-users] Re: Question abouttau_p value!
spoel at xray.bmc.uu.se
Wed Apr 23 21:54:00 CEST 2003
On Tue, 2003-04-22 at 17:47, PeiQuan Chen wrote:
> Dear David:
> >you don't give any number on cut-off or box size.
> >all I can say is cut-off < half the box.
> My CCl4 box containing 216 molecues box size is 3.26014nm.
> and I set the cut-off 1.3nm.
> Do you think it reasonable? If not give me some hints.
Check density, energy and pressure as a function of time. If the
original density is too low your box will contract. although it should
contract to 2.6 before you get problems. You may however have
anisotropic scaling, in which case one box edge can become less than 2.6
while others increase. In general you want isotropic scaling.
If you have more questions, please provide more information! (mdp file)
> Thank you in advance!!
> 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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Dr. David van der Spoel, Dept. of Cell and Molecular 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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