From: M. A (matabay2010_at_gmail.com)
Date: Sun Jun 07 2020 - 02:43:55 CDT
I am trying to run QMMM simulation with NAMD and MOPAC. Now I want to
analyze the trajectory log file but VMD can't read QMMM.log file! so I had
to use grep and gnuplot for drawing the graphs. but for example when I use
grep QMENERGY logfile > energies.dat
in energy.dat file there are two data columns of energy and I don't know
which of them is VDW and which of them is Elec. energy!. and also I don't
know how I can read and analyze pressure, volume, temperature of log file
in this way (I mean with which keyword in grep I should use)?
it would be kind of you if you help me.
-- Maryam Atabay Ph.D in Nano Computational Chemistry Department of Physics, Sharif University of Technology
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