[gmx-users] Morse potential
Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Wed May 1 20:17:23 CEST 2002
the parameters are converted by the grompp. I use the option morse = yes
in the mdp file.
> On Wed, 1 May 2002, Nguyen Hoang Phuong wrote:
> >Dear All,
> >Does anyone have experience in the simulation with bonds of the solute
> >molecules are represented by a Morse potential? The program runs OK if the
> >harmonic potential is use but it is crashed by the Morse potential at the
> >first step with the message:
> >MPI process rank 0 (n0, p9330) caught a SIGSEGV.
> That shouldn't happen, but it can if the physics is weird. What parameters
> do you use now?
> 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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