From: Giacomo Fiorin (giacomo.fiorin_at_temple.edu)
Date: Wed Apr 14 2010 - 14:21:35 CDT
On a general basis, constraints are more advisable, especially if you use
pressure coupling. If you release them gradually through multiple
consecutive jobs, it's an even better choice.
There's a bunch of messages about this subject on the mailing list archives,
if you want more details.
Giacomo
---- ----
Giacomo Fiorin
ICMS - Institute for Computational Molecular Science
Temple University
1900 N 12 th Street, Philadelphia, PA 19122
mail: giacomo.fiorin_at_gmail.com
---- ----
On Wed, Apr 14, 2010 at 1:09 PM, Jignesh Patel <jbp087_at_gmail.com> wrote:
>
> Hello,
>
> I am doing molecular dynamics simalations of membrane protein.
>
> Fixed atoms or constraints, which one is better to use during equilibration
> step?
>
> Thanxs
>
> --
> Best Wishes,
> Jignesh Patel
> Pharmacoinformatics,
> NIPER
>
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