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
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