[gmx-users] disre and posres together?

[Justin A. Lemkul]

On 5/1/12 2:58 AM, Banafsheh Mehrazma wrote:
> Dear all;
> I am wondering if we can use both disre and POSRES in .mdp file together?

In principle, sure.

> To be more perspective,  is it correct to add all these below in the *.mdp file?

Those are correct settings.  Whether or not they make physical sense is up to 
you based on what the restraints are doing.

-Justin

> ..........................................
> define= -DPOSRES
> disre             = simple
> disre-weighting   = equal
> disre-mixed       = no
> disre-fc          = 1000
> disre-tau         = 0
> .........................................
>
> Thank you for your time
> B.Mehrazma
>
>

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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