[gmx-users] Lennart Jones only

David van der Spoel spoel at xray.bmc.uu.se
Thu Nov 29 08:45:54 CET 2001

On Thu, 29 Nov 2001, Markus O Kaukonen wrote:

>Dear all,
>Is it possible to get Lennart Jones (Buckinham) interaction ONLY
>and switch off all other interactions by just manipulating input
>files (cutoffs???) without touching the source code?
>I would like to get the Lennart Jones (Buckinham) total energy and
Yes, make all your charges zero (can be done using tpbconv, so that you
don't have to fiddle with the .top file for this) and take all bonded
interactions out of the top file (use #ifdef etc.)

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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