[gmx-users] Morse potential

David van der Spoel spoel at xray.bmc.uu.se
Thu May 2 21:31:16 CEST 2002

On Thu, 2 May 2002, Nguyen Hoang Phuong wrote:

>Dear All,
>My simulation work well with the harmonic potetial but when I switch to
>morse potential, the distances between atoms become very large and the
>simulation crashes even at the step 0. Does anyone know how to avoid this?
>I also would like to make a shift of the morse potential in order to have
>the negative part. I had a look at the program tomorse.c but I did not see
>where the formula of the potential is.  Does anyone know where it is?
tomorse.c only implements the conversion (see manual). the potential is in

have you checked the dissociation energy in your tpr file?

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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