Re: minimization and MD in one configuration file?

From: arajan_at_ks.uiuc.edu
Date: Sat Jul 12 2008 - 14:14:45 CDT

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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