[gmx-users] re octane box help/probelms

David van der Spoel spoel at xray.bmc.uu.se
Thu Dec 5 12:38:31 CET 2002

On Thu, 2002-12-05 at 11:27, Chris Shaw wrote:
> Hi Dallas 
> Thanks for getting back to me, here is my .mdp file
Before all:
please turn off html mode in your e-mail program. This is unreadable.
Second the octane model (if derived from decane) has no charge so you
need no PME, just a long cut-off (1.2 maybe).

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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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