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One more regtest. Reorganization of themetadynamic section. now all free energy method are contained in a main folder called free_energy. Cleaning the regtest directory of fist, moving the xyz, pot and psf files in correspondingly appropriate directories. few more work on free energy calculations later on.. svn-origin-rev: 5732
21 lines
341 B
Text
21 lines
341 B
Text
BONDS
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#HT HT 0.000 1.5139
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#OT HT 450.000 0.9572
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HT HT 0.000 1.5139
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OT HT 0.000 0.9572
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ANGLES
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#HT OT HT 55.000 104.5200
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HT OT HT 0.000 104.5200
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DIHEDRALS
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IMPROPER
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NONBONDED
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HT 0.000000 -0.046000 0.224500
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OT 0.000000 -0.152100 1.768200
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HBOND CUTHB 0.5
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END
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