[gmx-users] Fw: energy minimization problem

[kiana moghaddam]

Dear Justin

It is obvious that emtol value can not be zero or negative. but you wrote in 
your email " For more sensitive calculations like free energy simulations and normal modes, you will want to minimize much more thoroughly (for NM, emtol < 1) and in double precision". what did you mean by saying emtol<1? Anyway, my question was: for free energy calculation in double precision, what should be the best value for emtol? 

Best Regards
Kiana  



On Monday, November 4, 2013 3:40 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
 


On 11/4/13 3:29 AM, kiana moghaddam wrote:
> Dear Justin
>
> Further to your previous email, I want to calculate free energy for DNA-ligand
 interaction. According to your answer, for more sensitive calculations like free energy simulations and normal modes, emtol should be lower than 1. As I understand, you mean that for these systems emtol should be 0 or negative. Is it really true?
>

I answered this yesterday:

http://lists.gromacs.org/pipermail/gmx-users/2013-November/085136.html


-Justin

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Justin A. Lemkul, Ph.D.
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