Re: SMD: Combined Constant Velocity and Constant Force method

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Thu Jan 11 2018 - 15:56:28 CST

I don't think that you can use the two protocols concurrently on the same
system, since they give you distinct equations of motion, much like you
would have in constant-energy vs. constant-temperature simulations.

Giacomo

On Thu, Jan 11, 2018 at 4:51 PM, Keshab Thapa <keshab.thapa_at_ndsu.edu> wrote:

> NAMD Community,
>
>
>
> I’ve been working on clay—fluid interactions by using steered molecular
> dynamics (SMD). I can do the constant—velocity SMD and constant—force SMD
> separately on the molecular model—all is good. I’m wondering if we can
> study the response of the model by using both constant—velocity and
> constant—force SMD at the same time. Any ideas will be welcomed.
>
>
>
> Isothermal-Isobaric ensemble has been used.
>
>
>
> Thanks, Keshab
>
> Graduate Student/North Dakota State University
>
>
>

-- 
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD
http://goo.gl/Q3TBQU
https://github.com/giacomofiorin

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