[gmx-users] disre and posres together?

[Mark Abraham]

On 1/05/2012 4:58 PM, Banafsheh Mehrazma wrote:
> Dear all;
> I am wondering if we can use both disre and POSRES in .mdp file together?

Yes, this is a routine procedure for equilibrating while preserving an 
initial structure for some reason.

> To be more perspective,  is it correct to add all these below in the 
> *.mdp file?
> ..........................................
> define= -DPOSRES
> disre             = simple
> disre-weighting   = equal
> disre-mixed       = no
> disre-fc          = 1000
> disre-tau         = 0
> .........................................
>

That looks fine.

Mark
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120502/c9a43d85/attachment.html>