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gezelter |
1244 |
############################################################# |
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# |
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# SHAPE potential AtomType file using Amber99 parameters |
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# Arithmetic addition of Rvdw/2 values to make Rvdw |
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# Geometric mean for epsilons |
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# V = Eps [ (Rvdw/r)^12 - 2 (Rvdw/r)^6 ] |
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# |
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# Atype Mass Rvdw/2 Eps |
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################################################### |
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C 12.01 1.9080 0.0860 |
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CA 12.01 1.9080 0.0860 |
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CB 12.01 1.9080 0.0860 |
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CC 12.01 1.9080 0.0860 |
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CD 12.01 1.9080 0.0860 |
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CK 12.01 1.9080 0.0860 |
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CM 12.01 1.9080 0.0860 |
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CN 12.01 1.9080 0.0860 |
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CQ 12.01 1.9080 0.0860 |
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CR 12.01 1.9080 0.0860 |
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CT 12.01 1.9080 0.1094 |
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CV 12.01 1.9080 0.0860 |
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CW 12.01 1.9080 0.0860 |
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C* 12.01 1.9080 0.0860 |
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CY 12.01 1.9080 0.0860 |
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CZ 12.01 1.9080 0.0860 |
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C0 40.08 1.7131 0.459789 |
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H 1.008 0.6000 0.0157 |
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HC 1.008 1.4870 0.0157 |
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H1 1.008 1.3870 0.0157 |
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H2 1.008 1.2870 0.0157 |
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H3 1.008 1.1870 0.0157 |
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HA 1.008 1.4590 0.0150 |
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H4 1.008 1.4090 0.0150 |
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H5 1.008 1.3590 0.0150 |
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HO 1.008 0.0000 0.0000 |
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HS 1.008 0.6000 0.0157 |
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HW 1.008 0.0000 0.0000 |
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HP 1.008 1.1000 0.0157 |
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HZ 1.008 1.4590 0.0150 |
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F 19.00 1.75 0.061 |
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Cl 35.45 1.948 0.265 |
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Br 79.90 2.22 0.320 |
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I 126.9 2.35 0.40 |
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IM 35.45 2.47 0.1 |
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IB 131.0 5.0 0.1 |
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MG 24.305 0.7926 0.8947 |
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N 14.01 1.8240 0.1700 |
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NA 14.01 1.8240 0.1700 |
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NB 14.01 1.8240 0.1700 |
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NC 14.01 1.8240 0.1700 |
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N2 14.01 1.8240 0.1700 |
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N3 14.01 1.8240 0.1700 |
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NT 14.01 1.8240 0.1700 |
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N* 14.01 1.8240 0.1700 |
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NY 14.01 1.8240 0.1700 |
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O 16.00 1.6612 0.2100 |
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O2 16.00 1.6612 0.2100 |
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OW 16.00 1.7683 0.1520 |
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OH 16.00 1.7210 0.2104 |
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OS 16.00 1.6837 0.1700 |
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P 30.97 2.1000 0.2000 |
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S 32.06 2.0000 0.2500 |
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SH 32.06 2.0000 0.2500 |
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CU 63.55 1.2 0.05 |
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Li 6.94 1.1370 0.0183 |
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IP 22.99 1.8680 0.00277 |
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Na 22.99 1.8680 0.00277 |
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K 39.10 2.6580 0.000328 |
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Rb 85.47 2.9560 0.00017 |
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Cs 132.91 3.3950 0.0000806 |
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Zn 65.4 1.10 0.0125 |
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LP 3.00 0.00 0.0000 |
