AMBER Archive (2009)

Subject: Re: [AMBER] assigning velocities to each atom without heating the system

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Mon Mar 02 2009 - 11:31:09 CST

On Mon, Mar 2, 2009 at 11:44 AM, Parimal Kar <pkar_at_mtu.edu> wrote:
> Now I want to perform MD. But I don't want to heat the system.
> How can I assign velocities to each atom without heating the system? Can we really
> do it in AMBER?

No, and probably not in any other MD program. To perform MD, your
atoms need velocities, which are related to kinetic energies which are
related to temperature. You cannot have one without the other.

Gustavo.

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