AMBER Archive (2007)

Subject: Re: AMBER: ntt parameter in vacuum

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Mon Sep 03 2007 - 08:53:16 CDT

Langevin is probably best for this, although experiments in the
gas phase can also have issues with temperature.

On 9/3/07, Age.Skjevik_at_student.uib.no <Age.Skjevik_at_student.uib.no> wrote:
>
>
> Hello!
>
> I've run four 200 ps simulations in vacuum (protonated, unprotonated, R,
> S) of a
> small organic molecule called articaine, learning recently that the
> Langevin
> thermostat is not suitable for MD Production when using expicit solvent.
> What is
> the situation like in vacuo? And when using such a small molecule and
> short
> simulation time?
>
> Aage
>
>
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