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
--
========================================
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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