Van der Waals parameters and atom types
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MMX MNEMO DESCRIPTION R* EPS LPD IHTYP IHDON
TYPE
1 C CSP3 1.900 0.044 0 0 0
2 Cc CARBENE & SP2 ALKENE 1.940 0.044 110 0 0
5 H HYDROGEN 1.500 0.047 0 20 0
12 Cle CHLORIDE 2.030 0.240 10 0 0
31 W5 TUNGSTEN 5 1.390 0.400 0 0 0
32 H* HYDROGEN COORD. 1.500 0.047 0 20 0
33 C* CARBON COORD. 1.900 0.044 0 0 0
59 Cla CHLORINE AXIAL 2.030 0.240 10 0 0
Streching and bond moment parameters
MMX MNEMONIC KS L0 L1 BOND MOM SSLOPE TSLOPE
BOND TYPE
2-31 Cc-W5 5.960 1.877 0.000 -0.560 0.000 0.000
12-31 Cle-W5 2.000 2.384 0.000 -2.081 0.000 0.000
31-59 W5-Cla 2.000 2.384 0.000 2.081 0.000 0.000
2-32 Cc-H* 4.400 1.110 0.000 0.200 0.000 0.000
1-33 C-C* 4.400 1.523 0.000 0.000 0.000 0.000
2-33 Cc-C* 5.000 1.497 0.000 0.300 0.000 0.000
5-33 H-C* 4.600 1.113 0.000 0.000 0.000 0.000
31-33 W5-C* 2.500 2.417 0.000 2.394 0.000 0.000
Bending parameters
MMX MENMONIC KS TYPE-1 TYPE-2 TYPE-3
ANGLE TYPE (-CR2-) (-CRH-) (-CH2-)
1- 2-31 C-Cc-W5 0.500 127.500 140.500 115.000
5- 2-31 H-Cc-W5 0.360 120.500 0.000 0.000
2-31-12 Cc-W5-Cle 0.500 100.000 0.000 0.000
2-31-59 Cc-W5-Cla 0.500 95.000 0.000 0.000
12-31-12 Cle-W5-Cle 0.300 135.000 0.000 0.000
12-31-59 Cle-W5-Cla 0.300 88.500 0.000 0.000
59-31-59 Cla-W5-Cla 0.300 170.500 0.000 0.000
1- 1-33 C-W5-C* 0.450 109.470 0.000 0.000
5- 1-33 H-W5-C* 0.360 109.390 0.000 0.000
1-33- 2 C-C*-Cc 0.450 109.470 0.000 0.000
5-33- 2 H-C*-Cc 0.360 109.390 0.000 0.000
1-33- 5 C-C*-H 0.360 109.390 0.000 0.000
5-33- 5 H-C*-H 0.320 109.400 0.000 0.000
1- 2-32 C-Cc-H* 0.360 118.200 0.000 0.000
31- 2-32 W5-Cc-H* 0.400 72.200 0.000 0.000
31- 2-33 W5-Cc-C* 0.500 149.730 0.000 0.000
32- 2-33 H*-Cc-C* 0.360 138.070 0.000 0.000
5- 2-32 H-Cc-H* 0.360 119.000 0.000 0.000
Torsional parameters:
MMX MNEMONIC V1 V2 V3
DIHEDRAL ANGLE TYPE
1- 1- 2-31 C-C -Cc-W5 -0.440 0.240 0.060
5- 1- 2-31 H-C -Cc-W5 0.000 0.000 -0.240
1- 2-31-12 C-Cc-W5-Cle 0.000 1.950 0.000
1- 2-31-59 C-Cc-W5-Cla 0.000 -1.950 0.000
5- 2-31-12 H-Cc-W5-Cle 0.000 1.950 0.000
5- 2-31-59 H-Cc-W5-Cla 0.000 -1.950 0.000
1- 1- 2-32 C-C -Cc-H* 0.000 0.000 0.010
1-33- 2-31 C-C*-Cc-W5 -0.440 0.240 0.060
1-33- 2-32 C-C*-Cc-H* 0.000 0.000 0.010
2-33- 1- 5 Cc-C*-C -H 0.000 0.000 0.500
5-33- 1- 5 H-C*-C -H 0.000 0.000 0.240
5- 1- 2-32 H-C -Cc-H* 0.000 0.000 0.520
5-33- 2-31 H-C*-Cc-W5 0.000 0.000 -0.240
5-33- 2-32 H-C*-Cc-H* 0.000 0.000 0.520
33- 2-31-12 C*-Cc-W5-Cle 0.000 1.950 0.000
33- 2-31-59 C*-Cc-W5-Cla 0.000 -1.950 0.000
32- 2-31-12 H*-Cc-W5-Cle 0.000 1.950 0.000
32- 2-31-59 H*-Cc-W5-Cla 0.000 -1.950 0.000
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