| 1 |
############################################################# |
| 2 |
# |
| 3 |
# SHAPE potential AtomType file using GAFF parameters |
| 4 |
# |
| 5 |
# 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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################################################### |
| 13 |
c 12.01 1.9080 0.0860 |
| 14 |
c1 12.01 1.9080 0.0860 |
| 15 |
c2 12.01 1.9080 0.0860 |
| 16 |
c3 12.01 1.9080 0.1094 |
| 17 |
ca 12.01 1.9080 0.0860 |
| 18 |
cp 12.01 1.9080 0.0860 |
| 19 |
cq 12.01 1.9080 0.0860 |
| 20 |
cc 12.01 1.9080 0.0860 |
| 21 |
cd 12.01 1.9080 0.0860 |
| 22 |
ce 12.01 1.9080 0.0860 |
| 23 |
cf 12.01 1.9080 0.0860 |
| 24 |
cg 12.01 1.9080 0.0860 |
| 25 |
ch 12.01 1.9080 0.0860 |
| 26 |
cx 12.01 1.9080 0.0860 |
| 27 |
cy 12.01 1.9080 0.0860 |
| 28 |
cu 12.01 1.9080 0.0860 |
| 29 |
cv 12.01 1.9080 0.0860 |
| 30 |
h1 1.008 1.3870 0.0157 |
| 31 |
h2 1.008 1.2870 0.0157 |
| 32 |
h3 1.008 1.1870 0.0157 |
| 33 |
h4 1.008 1.4090 0.0150 |
| 34 |
h5 1.008 1.3590 0.0150 |
| 35 |
ha 1.008 1.4590 0.0150 |
| 36 |
hc 1.008 1.4870 0.0157 |
| 37 |
hn 1.008 0.6000 0.0157 |
| 38 |
ho 1.008 0.0000 0.0000 |
| 39 |
hp 1.008 0.6000 0.0157 |
| 40 |
hs 1.008 0.6000 0.0157 |
| 41 |
hw 1.008 0.0000 0.0000 |
| 42 |
hx 1.008 1.1000 0.0157 |
| 43 |
f 19.00 1.75 0.061 |
| 44 |
cl 35.45 1.948 0.265 |
| 45 |
br 79.90 2.22 0.320 |
| 46 |
i 126.9 2.35 0.40 |
| 47 |
n 14.01 1.8240 0.1700 |
| 48 |
n1 14.01 1.8240 0.1700 |
| 49 |
n2 14.01 1.8240 0.1700 |
| 50 |
n3 14.01 1.8240 0.1700 |
| 51 |
n4 14.01 1.8240 0.1700 |
| 52 |
na 14.01 1.8240 0.1700 |
| 53 |
nb 14.01 1.8240 0.1700 |
| 54 |
nc 14.01 1.8240 0.1700 |
| 55 |
nd 14.01 1.8240 0.1700 |
| 56 |
ne 14.01 1.8240 0.1700 |
| 57 |
nf 14.01 1.8240 0.1700 |
| 58 |
nh 14.01 1.8240 0.1700 |
| 59 |
no 14.01 1.8240 0.1700 |
| 60 |
o 16.00 1.6612 0.2100 |
| 61 |
oh 16.00 1.7210 0.2104 |
| 62 |
os 16.00 1.6837 0.1700 |
| 63 |
ow 16.00 1.7683 0.1520 |
| 64 |
p2 30.97 2.1000 0.2000 |
| 65 |
p3 30.97 2.1000 0.2000 |
| 66 |
p4 30.97 2.1000 0.2000 |
| 67 |
p5 30.97 2.1000 0.2000 |
| 68 |
pb 30.97 2.1000 0.2000 |
| 69 |
pc 30.97 2.1000 0.2000 |
| 70 |
pd 30.97 2.1000 0.2000 |
| 71 |
pe 30.97 2.1000 0.2000 |
| 72 |
pf 30.97 2.1000 0.2000 |
| 73 |
px 30.97 2.1000 0.2000 |
| 74 |
py 30.97 2.1000 0.2000 |
| 75 |
s 32.06 2.0000 0.2500 |
| 76 |
s2 32.06 2.0000 0.2500 |
| 77 |
s4 32.06 2.0000 0.2500 |
| 78 |
s6 32.06 2.0000 0.2500 |
| 79 |
sh 32.06 2.0000 0.2500 |
| 80 |
ss 32.06 2.0000 0.2500 |
| 81 |
sx 32.06 2.0000 0.2500 |
| 82 |
sy 32.06 2.0000 0.2500 |
