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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
36 lines
942 B
Text
36 lines
942 B
Text
PSF
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1 !NTITLE
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Conversion from AMBER PARMTOP ::MOL
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6 !NATOM
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1 MOL01 1 MOL C1 C 1.00000 12.01000 0
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2 MOL01 1 MOL O2 O -1.00000 16.00000 0
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3 MOL01 1 MOL H3 CT 1.00000 12.01000 0
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4 MOL01 1 MOL N4 N -3.00000 14.01000 0
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5 MOL01 1 MOL H5 H 1.00000 1.00800 0
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6 MOL01 1 MOL H6 H 1.00000 1.00800 0
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5 !NBOND
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1 3 4 5 4 6 1 2
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1 4
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6 !NTHETA
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1 4 5 1 4 6 2 1 3
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3 1 4 5 4 6 2 1 4
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6 !NPHI
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2 1 4 5 2 1 4 6
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3 1 4 5 3 1 4 6
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2 1 4 3 1 5 4 6
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0 !NIMPHI
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0 !NDON
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0 !NACC
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0 !NNB
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0 !NGRP
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