[gmx-users] Morse potential

[David van der Spoel]

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
src/gmxlib/bondfree.c

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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