[gmx-users] (no subject)

[David van der Spoel]

On Wed, 2002-11-27 at 16:26, Nguyen Hoang Phuong wrote:
> 
> Dear All,
> 
> I would like to perform the simulation of one small peptide
> (lmax=1.1nm) in waters. I use the cubic box with 200 water molecules
> (lbox=1.85nm). I'm wondering this box is big enough? I'm using PME.
> 
No. Use 3 nm at least, otherwise the peptide has it's periodic images
(too close)

> Regards,
> 
> Phuong
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 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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