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ctest for minimization and microcanonical MD
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Mon, 29 Feb 2016 09:34:10 +0000
(10:34 +0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Mon, 29 Feb 2016 09:34:10 +0000
(10:34 +0100)
test of minimization of protein A compares final energy and SUMSL return code
test of microcanonical MD of 1L2Y calculates average total energy and its standard deviation
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