Slow heating in namd

From: Pavan G (pavan.namd_at_gmail.com)
Date: Thu Oct 15 2009 - 09:10:02 CDT

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

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