Re: restarting files converge to new temperature

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue Feb 12 2008 - 13:34:55 CST

Hi Jorgen,
are you running with temperature control? It isn't apparent from your
config file.
Best,
Peter

Jorgen Simonsen wrote:
> 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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