[gmx-users] Energy Minimize problem about converge!!
spoel at xray.bmc.uu.se
Wed Dec 25 14:43:47 CET 2002
On Wed, 2002-12-25 at 09:08, nanyu101 wrote:
> Was it wrong?If it's right,are there possible my topology file wrong or my force field wrong,such as proper and improper dihedrals,angles and bonds? Thanks for your help.
The GROMACS minimizer is not very good. It can not get it better than
that. It's good enough to start MD with though. The next gmx version
will have a better minimizer hopefully.
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://xray.bmc.uu.se/~spoel
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