NAMDenergy + PME for constant pressure trajectories (variable box and .xst files)

From: Maxim Paliy (mpaliy_at_wlu.ca)
Date: Wed Mar 26 2008 - 16:28:52 CDT

Dear VMD/NAMD experts.

I try to use NAMDenergy to calculate PME electrostatics
fora trajectory obtained in the constant pressure simulation.
The box size is variable, so is the .xsc file..

Is there any way to use the information from .xst file instead,
to have an updated box information
for every trajectory frame in NAMDenergy.

thanks in advance for any suggestions

Maxim

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