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https://github.com/openmm/openmm
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148 lines
9.0 KiB
Plaintext
148 lines
9.0 KiB
Plaintext
PSF CMAP CHEQ
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2 !NTITLE
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**
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* DATE: 8/ 5/ 9 14:44:19 CREATED BY USER: mjw
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33 !NATOM
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1 AAL 1 ALA N 56 -0.300000 14.0070 0 0.00000 -0.301140E-02
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2 AAL 1 ALA HT1 2 0.330000 1.00800 0 0.00000 -0.301140E-02
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3 AAL 1 ALA HT2 2 0.330000 1.00800 0 0.00000 -0.301140E-02
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4 AAL 1 ALA HT3 2 0.330000 1.00800 0 0.00000 -0.301140E-02
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5 AAL 1 ALA CA 22 0.210000 12.0110 0 0.00000 -0.301140E-02
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6 AAL 1 ALA HA 6 0.100000 1.00800 0 0.00000 -0.301140E-02
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7 AAL 1 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02
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8 AAL 1 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
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9 AAL 1 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
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10 AAL 1 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
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11 AAL 1 ALA C 20 0.510000 12.0110 0 0.00000 -0.301140E-02
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12 AAL 1 ALA O 70 -0.510000 15.9990 0 0.00000 -0.301140E-02
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13 AAL 2 ALA N 54 -0.470000 14.0070 0 0.00000 -0.301140E-02
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14 AAL 2 ALA HN 1 0.310000 1.00800 0 0.00000 -0.301140E-02
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15 AAL 2 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
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16 AAL 2 ALA HA 6 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
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17 AAL 2 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02
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18 AAL 2 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
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19 AAL 2 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
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20 AAL 2 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
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21 AAL 2 ALA C 20 0.510000 12.0110 0 0.00000 -0.301140E-02
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22 AAL 2 ALA O 70 -0.510000 15.9990 0 0.00000 -0.301140E-02
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23 AAL 3 ALA N 54 -0.470000 14.0070 0 0.00000 -0.301140E-02
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24 AAL 3 ALA HN 1 0.310000 1.00800 0 0.00000 -0.301140E-02
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25 AAL 3 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
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26 AAL 3 ALA HA 6 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
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27 AAL 3 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02
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28 AAL 3 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
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29 AAL 3 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
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30 AAL 3 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
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31 AAL 3 ALA C 32 0.340000 12.0110 0 0.00000 -0.301140E-02
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32 AAL 3 ALA OT1 72 -0.670000 15.9990 0 0.00000 -0.301140E-02
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33 AAL 3 ALA OT2 72 -0.670000 15.9990 0 0.00000 -0.301140E-02
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32 !NBOND: bonds
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2 1 3 1 4 1 7 5
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1 5 11 5 11 13 5 6
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7 8 7 9 7 10 12 11
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17 15 13 14 13 15 21 15
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21 23 15 16 17 18 17 19
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17 20 22 21 27 25 23 24
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23 25 31 25 25 26 27 28
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27 29 27 30 31 33 31 32
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57 !NTHETA: angles
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2 1 3 2 1 4 2 1 5
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3 1 4 3 1 5 4 1 5
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1 5 6 1 5 7 1 5 11
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6 5 7 6 5 11 7 5 11
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5 7 8 5 7 9 5 7 10
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8 7 9 8 7 10 9 7 10
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5 11 12 5 11 13 12 11 13
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11 13 14 11 13 15 14 13 15
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13 15 16 13 15 17 13 15 21
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16 15 17 16 15 21 17 15 21
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15 17 18 15 17 19 15 17 20
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18 17 19 18 17 20 19 17 20
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15 21 22 15 21 23 22 21 23
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21 23 24 21 23 25 24 23 25
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23 25 26 23 25 27 23 25 31
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26 25 27 26 25 31 27 25 31
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25 27 28 25 27 29 25 27 30
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28 27 29 28 27 30 29 27 30
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25 31 32 25 31 33 32 31 33
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74 !NPHI: dihedrals
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1 5 7 8 1 5 7 9
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1 5 7 10 1 5 11 12
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1 5 11 13 2 1 5 6
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2 1 5 7 2 1 5 11
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3 1 5 6 3 1 5 7
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3 1 5 11 4 1 5 6
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4 1 5 7 4 1 5 11
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5 11 13 14 5 11 13 15
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6 5 7 8 6 5 7 9
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6 5 7 10 6 5 11 12
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6 5 11 13 7 5 11 12
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7 5 11 13 8 7 5 11
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9 7 5 11 10 7 5 11
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11 13 15 16 11 13 15 17
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11 13 15 21 12 11 13 14
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12 11 13 15 13 15 17 18
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13 15 17 19 13 15 17 20
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13 15 21 22 13 15 21 23
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14 13 15 16 14 13 15 17
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14 13 15 21 15 21 23 24
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15 21 23 25 16 15 17 18
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16 15 17 19 16 15 17 20
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16 15 21 22 16 15 21 23
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17 15 21 22 17 15 21 23
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18 17 15 21 19 17 15 21
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20 17 15 21 21 23 25 26
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21 23 25 27 21 23 25 31
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22 21 23 24 22 21 23 25
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23 25 27 28 23 25 27 29
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23 25 27 30 23 25 31 32
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23 25 31 33 24 23 25 26
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24 23 25 27 24 23 25 31
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26 25 27 28 26 25 27 29
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26 25 27 30 26 25 31 32
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26 25 31 33 27 25 31 32
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27 25 31 33 28 27 25 31
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29 27 25 31 30 27 25 31
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5 !NIMPHI: impropers
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11 5 13 12 13 11 15 14
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21 15 23 22 23 21 25 24
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31 25 33 32
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5 !NDON: donors
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1 2 1 3 1 4 13 14
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23 24
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4 !NACC: acceptors
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12 11 22 21 32 31 33 31
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0 !NNB
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0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0
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0
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9 0 !NGRP NST2
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0 2 0 6 1 0 10 1 0
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12 1 0 16 1 0 20 1 0
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22 1 0 26 1 0 30 2 0
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1 !MOLNT
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1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1
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1
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0 0 !NUMLP NUMLPH
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1 !NCRTERM: cross-terms
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11 13 15 21 13 15 21 23
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