Re: minimizing each structure of a DCD file

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Sun Jan 22 2017 - 11:28:05 CST

Yes, just loop over the trajectory frames using Tcl syntax (the user's
guide has the related documentation and some examples of this) and execute
a "minimize" command on each.

Giacomo

On Sun, Jan 22, 2017 at 8:21 AM, saeed amini <aminisaeed1_at_gmail.com> wrote:

> Hi Everyone
>
> Hereby I would like to inform me that is it possible to minimize the
> recorded structures during a long namd simulation run? If no, is it
> possible do this on the all recorded structures in the DCD file after namd
> termination with a single configuration file?
>
> Best Regards
>

-- 
Giacomo Fiorin
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