[gmx-users] charged proteins

David van der Spoel spoel at xray.bmc.uu.se
Thu Mar 7 18:36:25 CET 2002

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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