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399671a66e
possible define a single molecule with PSFs of fragments and explicitly declaring the further terms.. This required a reorganization both of the input sections (sorry about that guys!!) but also in the code handling the reading and post_process of PSF info. Few regtests added and changed the syntax of MOL_SET in MC regtests. Added also a preliminary section of the new free energy method(not working yet). svn-origin-rev: 5958
53 lines
2.7 KiB
Text
53 lines
2.7 KiB
Text
PSF EXT
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1 !NTITLE
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Conversion from AMBER PARMTOP ::ACE
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12 !NATOM
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1 MOL02 1 ACE HH31 HC3 0.017300 1.008 0
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2 MOL02 1 ACE CH3 CT5 -0.041100 12.010 0
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3 MOL02 1 ACE HH32 HC3 0.017300 1.008 0
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4 MOL02 1 ACE HH33 HC3 0.017300 1.008 0
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5 MOL02 1 ACE C C2 0.586900 12.010 0
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6 MOL02 1 ACE O O2 -0.591100 16.000 0
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7 MOL02 2 NME N N2 -0.419200 14.010 0
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8 MOL02 2 NME H H2 0.282300 1.008 0
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9 MOL02 2 NME CH3 CT6 -0.207800 12.010 0
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10 MOL02 2 NME HH31 H14 0.112700 1.008 0
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11 MOL02 2 NME HH32 H14 0.112700 1.008 0
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12 MOL02 2 NME HH33 H14 0.112700 1.008 0
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11 !NBOND
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2 3 2 4 1 2 9 10
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9 11 9 12 7 8 5 6
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5 7 2 5 7 9
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18 !NTHETA
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5 7 8 4 2 5 3 2 4
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3 2 5 1 2 3 1 2 4
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1 2 5 11 9 12 10 9 11
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10 9 12 8 7 9 7 9 10
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7 9 11 7 9 12 6 5 7
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5 7 9 2 5 6 2 5 7
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18 !NPHI
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6 5 7 8 5 7 9 10
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5 7 9 11 5 7 9 12
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4 2 5 6 4 2 5 7
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3 2 5 6 3 2 5 7
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2 5 7 8 1 2 5 6
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1 2 5 7 8 7 9 10
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8 7 9 11 8 7 9 12
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5 9 7 8 6 5 7 9
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2 5 7 9 2 7 5 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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