mmka.chem.univ.gda.pl Git - unres.git/commit

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)
commit	c61be37fdbdeaeb53d62218e259d528b8f21e7ee
tree	cfc9d395cad1c04c14efe4cb0d5b1b81fff9d712	tree \| snapshot
parent	b84450bc9384b4f4c17074a1d833b14072abbe84	commit \| diff

ctest for minimization and microcanonical MD

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

ctest/1L2Y.pdb	[new file with mode: 0644]	blob
ctest/1l2y_micro.inp	[new file with mode: 0644]	blob
ctest/prota_MIN_CART.inp	[new file with mode: 0644]	blob
ctest/prota_unres_energy_check.sh		diff \| blob \| history
source/unres/src_MD/CMakeLists.txt		diff \| blob \| history

UNRESPACK 3.x

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