[gmx-users] Re: Steepest Descents in vacuo

Mark Abraham mark.j.abraham at gmail.com
Fri Jun 14 12:57:57 CEST 2013

Constraints make the job of the minimizer more difficult. If the starting
configuration is bad enough that the EM step might be really useful, give
the potential energy surface a free run without constraints. And then in
such cases do a preliminary NVT with dt=0.0005 and no constraints to get
things relaxed further. Only once things are close to correct do you want
to think about constraints so you can increase the time step.


On Fri, Jun 14, 2013 at 12:38 PM, maggin <maggin.chen at gmail.com> wrote:

> Hi, Justin,
> Thank you very much for your help!
> Another question is when we do steep minimization, if it will be better
> first do steep with constraint, then do steep without constraint?
> Thank you very much!
> maggin
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