Re: Slow heating in namd

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Oct 15 2009 - 09:57:17 CDT

hello pavan,

there is no error message in your output. nobody can tell you what has
gone wrong.

cheers,
   axel.

On Thu, Oct 15, 2009 at 10:10 AM, Pavan G <pavan.namd_at_gmail.com> wrote:
> Hello All,
> I am trying to heat a protein in water in increments of 25k every 2ps. My
> config file is attached. The relevant part is the following:
>
> set temperature 325
> for {set i 100} {$i < $temperature } {incr i 25} {
> set tempr $i
> langevinTemp $tempr #temp to which langevin dynamics
> will be adjusted
> reinitvels $tempr
> run 2000
> }
>
> It runs fine for the first time and then dies with the error:
>
> WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000
> OPENING COORDINATE DCD FILE
> WRITING COORDINATES TO DCD FILE AT STEP 1000
> WRITING COORDINATES TO RESTART FILE AT STEP 1000
> FINISHED WRITING RESTART COORDINATES
> WRITING VELOCITIES TO RESTART FILE AT STEP 1000

-- 
Dr. Axel Kohlmeyer    akohlmey_at_gmail.com
Institute for Computational Molecular Science
College of Science and Technology
Temple University, Philadelphia PA, USA.

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