[gmx-users] Morse potential

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Thu May 2 19:35:13 CEST 2002

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?

Thanks for any help!


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