AMBER Archive (2006)

Subject: AMBER: Constant pressure - restart - Amber8

From: Jennie Thomas (jenniet_at_uci.edu)
Date: Fri Feb 24 2006 - 10:59:34 CST

I did a restart from a constant pressure run, for some reason the volume
of my box was not read in from restart file. Instead it went back to
the box size before my constant pressure run. Is there some way to
force the box information to be read in from the restart file? I think
the problem may be that I need to read the box information for the ewald
sum in from the restart file, is there a way to do this?

Here is the section of my sander input file for the ewald sum that
contains box information (entered manually, not from the restart file)
as a reference.

 &ewald
      use_pme=1, eedmeth=1, vdwmeth=0
      a=30., b=30., c=35.
      indmeth=1, diptol=0.0001
 &end

With thanks,
Jennie Thomas
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu