[gmx-users] Simulated Annealing (II)

[Shang-Te Danny Hsu]

Following my previous question...

Somehow I managed to solve the problem of the SA protocol. But it's a 
strange way of figuring it out. The only thing I changed is to run the 
SA in parallel processor mode [-np 4 or -np 1] with [mdrun_mpi] instead 
of [mdrun]. Is there any reason why it is like this?

We are using GMX 3.03 on SuSE Linux 7.2 with AMD 1.3 GHz CPU.

Many thanks,
Danny
-- 
Shang-Te Danny HSU
Department of NMR Spectroscopy
Bijvoet Center for Biomolecular Research
Utrecht University
Padualaan 8, 3584 CH Utrecht, the Netherlands
phone: +31-30-2539931 | fax: +31-30-2537623
e-mail: hsu at nmr.chem.uu.nl