restarting files converge to new temperature

From: Jorgen Simonsen (jorgen589_at_gmail.com)
Date: Tue Feb 12 2008 - 05:21:09 CST

Hi,

I had a crash with the MD run and would like to restart the calculation. I
use the restart files first with the extension *.coor, *.vel, *.xsc which
gave an error that it could read the *.coor. I moved the files *.coor.old,
*.vel.old, *.xsc.old into *.coor, *.vel, *.xsc and restarted the
calculation - the problem is that instead of using a temperature of 300 K it
is now using a temperature of around 270 K. How to resolve this and what is
the problem?
Any help or advise appreciated - thanks in advance

Best
J

# Restarting simulation
set inputname min_whole_sys

Bincoordinates $inputname.restart.coor
Binvelocities $inputname.restart.vel
ExtendedSystem $inputname.restart.xsc

#########################################################
proc get_first_ts { xscfile } {
  set fd [open $xscfile r]
  gets $fd
  gets $fd
  gets $fd line
  set ts [lindex $line 0]
  close $fd
  return $ts
}

set firstts [get_first_ts $inputname.restart.xsc]

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