mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-26 05:05:16 -04:00
126 lines
4.8 KiB
Text
126 lines
4.8 KiB
Text
!temporary potential file until read_force_field_charmm is fully functional
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!params taken from charmm27 force field
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!CXX atom is CT3 atom with different charge for use with deca_ala.pdb
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BONDS
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HA CT3 322.000 1.1110
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CT3 C 250.000 1.4900
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O C 620.000 1.2300
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NH1 C 370.000 1.3450
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NH1 H 440.000 0.9970
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NH1 CT1 320.000 1.4300
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HB CT1 330.000 1.0800
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CT3 CT1 222.500 1.5380
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CT1 C 250.000 1.4900
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NH1 CT3 320.000 1.4300
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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HA CXX 322.000 1.1110
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NH1 CXX 320.000 1.4300
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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ANGLES
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HA CT3 HA 35.500 108.40 5.40 1.80200
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HA CT3 C 33.000 109.50 30.00 2.16300
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O C CT3 80.000 121.0000
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NH1 C CT3 80.000 116.5000
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O C NH1 80.000 122.5000
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H NH1 C 34.000 123.0000
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CT1 NH1 C 50.000 120.0000
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H NH1 CT1 35.000 117.0000
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NH1 CT1 HB 48.000 108.0000
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NH1 CT1 CT3 70.000 113.5000
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NH1 CT1 C 50.000 107.0000
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HB CT1 CT3 35.000 111.0000
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HB CT1 C 50.000 109.5000
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CT3 CT1 C 52.000 108.0000
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HA CT3 CT1 33.430 110.10 22.53 2.17900
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O C CT1 80.000 121.0000
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NH1 C CT1 80.000 116.5000
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NH1 C CT3 80.000 116.5000
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CT3 NH1 C 50.000 120.0000
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H NH1 CT3 35.000 117.0000
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NH1 CT3 HA 51.500 109.5000
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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CXX NH1 C 50.000 120.0000
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H NH1 CXX 35.000 117.0000
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NH1 CXX HA 51.500 109.5000
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HA CXX HA 35.500 108.40 5.40 1.80200
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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DIHEDRALS
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O C CT3 HA 0.0000 3 180.00
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NH1 C CT3 HA 0.0000 3 0.00
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H NH1 C CT3 2.5000 2 180.00
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CT3 NH1 C CT1 1.6000 1 0.00
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CT3 C NH1 CT1 1.6000 1 0.00
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CT3 C NH1 CT1 2.5000 2 180.00
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O C NH1 H 2.5000 2 180.00
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O C NH1 CT1 2.5000 2 180.00
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HB CT1 NH1 C 0.0000 1 0.00
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CT3 CT1 NH1 C 1.8000 1 0.00
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C CT1 NH1 C 0.2000 1 180.00
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HB CT1 NH1 H 0.0000 1 0.00
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H NH1 CT1 CT3 0.0000 1 0.00
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H NH1 CT1 C 0.0000 1 0.00
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O C CT1 NH1 0.0000 1 0.00
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NH1 C CT1 NH1 0.6000 1 0.00
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O C CT1 HB 0.0000 1 0.00
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NH1 C CT1 HB 0.0000 1 0.00
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O C CT1 CT3 1.4000 1 0.00
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NH1 C CT1 CT3 0.0000 1 0.00
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H NH1 C CT1 2.5000 2 180.00
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CT1 C NH1 CT1 1.6000 1 0.00
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CT1 C NH1 CT1 2.5000 2 180.00
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O C NH1 CT3 2.5000 2 180.00
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HA CT3 NH1 C 0.0000 3 0.00
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HA CT3 NH1 H 0.0000 3 0.00
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X CT1 CT3 X 0.2000 3 0.00
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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C CT1 CT3 HA 0.2000 3 0.00
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HB CT1 CT3 HA 0.2000 3 0.00
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NH1 CT1 CT3 HA 0.2000 3 0.00
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CXX NH1 C CT1 1.6000 1 0.00
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O C NH1 CXX 2.5000 2 180.00
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HA CXX NH1 C 0.0000 3 0.00
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HA CXX NH1 H 0.0000 3 0.00
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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IMPROPER
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C CT3 O NH1 120.0000 0 0.0000
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NH1 C H CT1 20.0000 0 0.0000
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C CT1 O NH1 120.0000 0 0.0000
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NH1 C H CXX 20.0000 0 0.0000
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NONBONDED
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CT3 0.000000 -0.080000 2.060000 0.000000 -0.010000 1.900000
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HA 0.000000 -0.022000 1.320000
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C 0.000000 -0.110000 2.000000
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O 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000
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NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000
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H 0.000000 -0.046000 0.224500
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CT1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000
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HB 0.000000 -0.022000 1.320000
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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CXX 0.000000 -0.080000 2.060000 0.000000 -0.010000 1.900000
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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!XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
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HBOND CUTHB 0.5
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END
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