[gmx-users] emtol value

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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