Hi all,
I have run an equilibrium simulation with periodic boundary conditions
at constant pressure (similar to part of section 5 of the first Amber
tutorial). As expected the volume of the periodic box changes as the
system equilibrates.
I now want to plot how the values of the box dimensions (i.e. x, y &
z) change with time as the volume of the periodic box changes. Is
this possible? Perhaps there is a ptraj command that extracts such
information?
Thanks for any help,
Callum Dickson
University of Edinburgh
Chemical Physics Undergrad.
--
The University of Edinburgh is a charitable body, registered in
Scotland, with registration number SC005336.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Fri Dec 05 2008 - 11:09:03 PST
