Re: [AMBER] Constraint minimisation before MD simulation

From: Carlos Simmerling <>
Date: Tue, 27 Apr 2010 17:58:32 -0400

it depends on what you want to do in your simulation, and the source of the
initial coordinates.
my opinion is that a simulation is probably of poor quality if you added
hydrogens, water and ions and did not carefully equilibrate them before
letting the solute move.
even when you let the solute move, this probably needs to be done in many
IMO just because you can get a simulation to run doesn't mean it is

On Tue, Apr 27, 2010 at 5:48 PM, Amire-Brahimi Benjamin <> wrote:

> Dear mailing list,
> Do we have to perform a constraint minimisation of the added hydrogen and
> water box molecules, and ions before an MD production run?
> Thanks,
> Ben
> --
> _______________________________________________
> AMBER mailing list
AMBER mailing list
Received on Tue Apr 27 2010 - 15:00:04 PDT
Custom Search