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gezelter |
1244 |
############################################################# |
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# |
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# SHAPE potential AtomType file using CHARMM27 parameters |
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# |
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# V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] |
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# |
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# epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) |
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# Rmin/2: Angstroms, Rmin,i,j = Rmin/2,i + Rmin/2,j |
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# |
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#Atype Mass Rmin/2 Epsilon |
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############################################################# |
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C 12.010 2.000000 -0.110000 |
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CA 12.010 1.992400 -0.070000 |
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CAL 40.080 1.367 -0.120 |
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CC 12.010 2.000000 -0.070000 |
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CD 12.010 2.000000 -0.070000 |
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CE1 12.010 2.090000 -0.068000 |
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CE2 12.010 2.080000 -0.064000 |
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CEL1 12.010 2.09 -0.068 |
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CEL2 12.010 2.08 -0.064 |
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CES 132.910 2.100 -0.1900 |
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CL 12.010 2.00 -0.070 |
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CLA 35.450 2.27 -0.150 |
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CM 12.010 2.100000 -0.110000 |
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CP1 12.010 2.275000 -0.020000 |
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CP2 12.010 2.175000 -0.055000 |
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CP3 12.010 2.175000 -0.055000 |
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CPA 12.010 1.800000 -0.090000 |
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CPB 12.010 1.800000 -0.090000 |
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CPH1 12.010 1.800000 -0.050000 |
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CPH2 12.010 1.800000 -0.050000 |
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CPM 12.010 1.800000 -0.090000 |
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CPT 12.010 1.800000 -0.090000 |
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CS 12.010 2.200000 -0.110000 |
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CT1 12.010 2.275000 -0.020000 |
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CT2 12.010 2.175000 -0.055000 |
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CT3 12.010 2.060000 -0.080000 |
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CTL1 12.010 2.275 -0.0200 |
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CTL2 12.010 2.010 -0.0560 |
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CTL3 12.010 2.040 -0.0780 |
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CTL5 12.010 2.06 -0.0800 |
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CY 12.010 1.992400 -0.070000 |
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DUM 0.0000 0.000000 -0.000000 |
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FE 55.847 0.650000 0.000000 |
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H 1.0079 0.224500 -0.046000 |
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HA 1.0079 1.320000 -0.022000 |
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HAL1 1.0079 1.3200 -0.022 |
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HAL2 1.0079 1.3400 -0.028 |
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HAL3 1.0079 1.3400 -0.024 |
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HB 1.0079 1.320000 -0.022000 |
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HC 1.0079 0.224500 -0.046000 |
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HCL 1.0079 0.2245 -0.046 |
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HE 4.003 1.4800 -0.021270 |
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HE1 1.0079 1.250000 -0.031000 |
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HE2 1.0079 1.260000 -0.026000 |
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HEL1 1.0079 1.25 -0.031 |
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HEL2 1.0079 1.26 -0.026 |
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HL 1.0079 0.7 -0.046 |
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HOL 1.0079 0.2245 -0.046 |
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HP 1.0079 1.358200 -0.030000 |
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HR1 1.0079 0.900000 -0.046000 |
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HR2 1.0079 0.700000 -0.046000 |
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HR3 1.0079 1.468000 -0.007800 |
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HS 1.0079 0.450000 -0.100000 |
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HT 1.0079 0.224500 -0.046000 |
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MG 24.305 1.18500 -0.0150 |
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N 14.010 1.850000 -0.200000 |
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NC2 14.010 1.850000 -0.200000 |
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NE 20.179 1.5300 -0.086000 |
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NH1 14.010 1.850000 -0.200000 |
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NH2 14.010 1.850000 -0.200000 |
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NH3 14.010 1.850000 -0.200000 |
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NH3L 14.010 1.85 -0.20 |
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NP 14.010 1.850000 -0.200000 |
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NPH 14.010 1.850000 -0.200000 |
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NR1 14.010 1.850000 -0.200000 |
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NR2 14.010 1.850000 -0.200000 |
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NR3 14.010 1.850000 -0.200000 |
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NTL 14.010 1.85 -0.20 |
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NY 14.010 1.850000 -0.200000 |
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O 16.000 1.700000 -0.120000 |
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O2L 16.000 1.70 -0.12 |
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OB 16.000 1.700000 -0.120000 |
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OBL 16.000 1.70 -0.12 |
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OC 16.000 1.700000 -0.120000 |
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OCL 16.000 1.70 -0.12 |
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OH1 16.000 1.770000 -0.152100 |
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OHL 16.000 1.77 -0.1521 |
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OM 16.000 1.700000 -0.120000 |
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OS 16.000 1.770000 -0.152100 |
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OSL 16.000 1.77 -0.1521 |
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OT 16.000 1.768200 -0.152100 |
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PL 30.970 2.15 -0.585 |
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POT 39.100 1.76375 -0.0870 |
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S 32.060 2.000000 -0.450000 |
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SL 32.060 2.1 -0.47 |
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SM 32.060 1.975000 -0.380000 |
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SOD 22.990 1.36375 -0.0469 |
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SS 32.060 2.200000 -0.470000 |
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ZN 65.400 1.090000 -0.250000 |
