[gmx-users] emtol value

Justin Lemkul jalemkul at vt.edu
Tue Jan 30 02:14:44 CET 2018

On 1/29/18 11:12 AM, Ahmed Mashaly wrote:
> Hi,
> 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.
Assistant Professor
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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