[gmx-users] charged proteins

[David van der Spoel]

On Thu, 7 Mar 2002, jozef hritz wrote:

>	Dear Jocelyne,
>my oppinion is that for reliable simulation You have add to system
>counterions to charged aminoacids. Whole system should be electroneutral.

Indeed, and use PME.

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://zorn.bmc.uu.se/~spoel
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