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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
7 lines
193 B
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7 lines
193 B
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O 0.000000 0.000000 0.000000
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O 0.000000 0.000000 1.480000
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H 0.895669 0.000000 -0.316667
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H -0.895669 0.000000 1.796667
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