AMBER Archive (2009)

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

From: Parimal Kar (pkar_at_mtu.edu)
Date: Mon Mar 02 2009 - 11:46:25 CST

Hi Gustavo,
   Thank you very much !
Parimal
On Mar 2, 2009, at 12:31 PM, Gustavo Seabra wrote:

> 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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