[gmx-users] EM in vacuum
denn22 at excite.com
Thu Feb 20 16:42:39 CET 2003
Dear Gromacs users,I would like to ask some issues on energy minimization. I would like to perform EM in vacuum, do I have to add -DFLEX_SPC into the mdp file?Also, should I use Cut-off for the system? I am trying to prepare the structure for MD run in vacuum and use steep algorithm. But the EM calculation repeatedly ends with 'did not converge' message. What do you offer for this situation? Thanks,Dr. Mustafa Toprakci
Join Excite! - http://www.excite.com
The most personalized portal on the Web!
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users