Re: minimization and MD in one configuration file?

From: NGUYEN LAM (nthanhlam_at_gmail.com)
Date: Sat Jul 12 2008 - 14:23:13 CDT

Thank you guys,

I will have a look at the tutorials.

Lam

arajan_at_ks.uiuc.edu wrote:
> Hi
>
> If you look at:
> The NAMD tutorial ( http://www.ks.uiuc.edu/Training/Tutorials/ )
> you will find sample configuration files which have lines like:
>
> minimize N (minimize for N steps)
> reinitvels $temperature
> (temperature at which your MD will begin)
> run M; run MD for M steps (a step would be 1fs or 2fs depending on how
> you set certain parameters in your config file)
>
> The example files have comments that should help you figure out how to use
> these.
>
> Best,
> Aruna
>
> On Jul 12, 2008, at 10:46 AM, NGUYEN LAM wrote:
>
> Hello,
>
> I am new to NAMD so I would appreciate much for your help.
> I can run minimization (using minimization --> on) then---> output, and
> run MD then--->output in separate configuration files. I want to combine
> them in one file for convenience. Is there any (simple) way to do that?
>
> Thanks,
>
> Lam
>
>
>

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