[gmx-users] emtol value
jalemkul at vt.edu
Tue Jan 30 02:14:44 CET 2018
On 1/29/18 11:12 AM, Ahmed Mashaly wrote:
> What should be the emtol value for big proteins and system? speaking about +1500 residue and +50k water molecule.
Minimize as low as you can. I've never had an issue with an emtol
between 100-1000. The goal is to get as close to the bottom of a
potential energy well as you can, but there's no way to know if you're
in the lowest anyway.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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