[gmx-users] Morse potential

[Nguyen Hoang Phuong]

Hi,

the parameters are converted by the grompp. I use the option morse = yes
in the mdp file. 

Phuong


> 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
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> 
>