(no subject)

From: Sophia Kondratova <x357l_at_unb.ca>
Date: Mon 14 Jan 2002 14:28:01 -0400

I have a question regarding free energy calculations that I am performing.
First I do a free energy calculation using an md .rst file and I get an output
file with a certain answer. When I repeat the calculation, I get exactly the
same free energy to the decimal point. As a matter of fact, the 2nd trial
gibbs.out file looks like an exact copy of the first .out file to each and
every word and number (every single pressure, elec energy,free energy diff at
each step, etc is exactly the same). Could this be correct. I am using the
same md .rst file for both runs and I am using the same input file for both
(just to mention that I am using electrostatic decoupling for my free energy

Any help would be appreciated

Sophia Kondratova
University of New Brunswick
Received on Mon Jan 14 2002 - 10:28:01 PST
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