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gezelter |
1244 |
############################################################# |
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# |
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# SHAPE potential AtomType file using GAFF parameters |
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# |
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# Arithmetic addition of Rvdw/2 values to make Rvdw |
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# |
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# Geometric mean for epsilons |
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# |
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# V = Eps [ (Rvdw/r)^12 - 2 (Rvdw/r)^6 ] |
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# |
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#Atype Mass halfsig Eps |
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################################################### |
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c 12.01 1.9080 0.0860 |
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c1 12.01 1.9080 0.0860 |
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c2 12.01 1.9080 0.0860 |
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c3 12.01 1.9080 0.1094 |
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ca 12.01 1.9080 0.0860 |
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cp 12.01 1.9080 0.0860 |
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cq 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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ce 12.01 1.9080 0.0860 |
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cf 12.01 1.9080 0.0860 |
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cg 12.01 1.9080 0.0860 |
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ch 12.01 1.9080 0.0860 |
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cx 12.01 1.9080 0.0860 |
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cy 12.01 1.9080 0.0860 |
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cu 12.01 1.9080 0.0860 |
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cv 12.01 1.9080 0.0860 |
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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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h4 1.008 1.4090 0.0150 |
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h5 1.008 1.3590 0.0150 |
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ha 1.008 1.4590 0.0150 |
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hc 1.008 1.4870 0.0157 |
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hn 1.008 0.6000 0.0157 |
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ho 1.008 0.0000 0.0000 |
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hp 1.008 0.6000 0.0157 |
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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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hx 1.008 1.1000 0.0157 |
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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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n 14.01 1.8240 0.1700 |
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n1 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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n4 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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nd 14.01 1.8240 0.1700 |
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ne 14.01 1.8240 0.1700 |
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nf 14.01 1.8240 0.1700 |
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nh 14.01 1.8240 0.1700 |
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no 14.01 1.8240 0.1700 |
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o 16.00 1.6612 0.2100 |
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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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ow 16.00 1.7683 0.1520 |
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p2 30.97 2.1000 0.2000 |
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p3 30.97 2.1000 0.2000 |
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p4 30.97 2.1000 0.2000 |
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p5 30.97 2.1000 0.2000 |
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pb 30.97 2.1000 0.2000 |
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pc 30.97 2.1000 0.2000 |
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pd 30.97 2.1000 0.2000 |
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pe 30.97 2.1000 0.2000 |
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pf 30.97 2.1000 0.2000 |
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px 30.97 2.1000 0.2000 |
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py 30.97 2.1000 0.2000 |
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s 32.06 2.0000 0.2500 |
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s2 32.06 2.0000 0.2500 |
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s4 32.06 2.0000 0.2500 |
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s6 32.06 2.0000 0.2500 |
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sh 32.06 2.0000 0.2500 |
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ss 32.06 2.0000 0.2500 |
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sx 32.06 2.0000 0.2500 |
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sy 32.06 2.0000 0.2500 |
