Re: [AMBER] problem on heating with restraints on the solute

From: David A. Case <>
Date: Sun, 21 Jul 2013 23:49:10 -0400

On Sun, Jul 21, 2013, Daniel Roe wrote:

> for an explicitly solvated system I usually follow a 9 step initial
> minimization/equilibration scheme:

As Dan says, chacun à son goût. These days longer equilibration
periods are more affordable, and it can take a *long* time for waters and
ions to equilibrate around a biomolecule. You might consider multiplying
Dan's MD times by a factor of 100 or 1000. But of course, a lot depends
on what you are planning to do next.


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Received on Sun Jul 21 2013 - 21:00:03 PDT
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