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(parent: 2e31285) | patch
ctest for minimization and microcanonical MD
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Mon, 29 Feb 2016 09:34:10 +0000 (10:34 +0100)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Mon, 29 Feb 2016 09:34:10 +0000 (10:34 +0100)
commit448d3fa03a35e72321187b33bbc3a05b2ba01b3a
treed79e6ff0a15255d7e6d353f52beb4ff55813992btree | snapshot
parent2e312855d638d7b4f6fe12dab88041ac0670bad7commit | 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