[gmx-users] pressure coupling and running MD

Yang Ye leafyoung81-group at yahoo.com
Fri Feb 10 09:48:59 CET 2006

Volume change or pressure change is not a primary issue. Grab a modeling &
simulation book to know the difference in NPT and NVT. Also refer to papers
in this field.

> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of ninoo mani
> Sent: Friday, February 10, 2006 4:21 PM
> To: gmx-users at gromacs.org
> Subject: [gmx-users] pressure coupling and running MD
> Dear gmx users
> I want to study domain movement in proteins using.
> I want to know whether I should use pressure coupling
> along with temperature coupling or not. As some of you
> mentioned before if I couple pressure volume will
> change to adjust pressure (NPT) but if I do not couple
> pressure volume will remain constant and pressure will
> change (NVT). Since I want to study domain motion
> which one would be better although I do not think for
> this study it should make much of difference. I it
> does not make difference which condition imposed more
> often.
> thanking in advance.
> Ninoo
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