/
leaprc.gaff
86 lines (86 loc) · 1.78 KB
/
leaprc.gaff
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
logFile leap.log
#
# ----- leaprc for loading the general Amber Force field.
# This file is mostly for use with Antechamber
#
# load atom type hybridizations
#
addAtomTypes {
{ "h1" "H" "sp3" }
{ "h2" "H" "sp3" }
{ "h3" "H" "sp3" }
{ "h4" "H" "sp3" }
{ "h5" "H" "sp3" }
{ "ha" "H" "sp3" }
{ "hc" "H" "sp3" }
{ "hn" "H" "sp3" }
{ "ho" "H" "sp3" }
{ "hp" "H" "sp3" }
{ "hs" "H" "sp3" }
{ "hw" "H" "sp3" }
{ "hx" "H" "sp3" }
{ "o" "O" "sp2" }
{ "o2" "O" "sp2" }
{ "oh" "O" "sp3" }
{ "os" "O" "sp3" }
{ "ow" "O" "sp3" }
{ "c" "C" "sp2" }
{ "c1" "C" "sp2" }
{ "c2" "C" "sp2" }
{ "c3" "C" "sp3" }
{ "ca" "C" "sp2" }
{ "cc" "C" "sp2" }
{ "cd" "C" "sp2" }
{ "ce" "C" "sp2" }
{ "cf" "C" "sp2" }
{ "cg" "C" "sp2" }
{ "ch" "C" "sp2" }
{ "cp" "C" "sp2" }
{ "cq" "C" "sp2" }
{ "cu" "C" "sp2" }
{ "cv" "C" "sp2" }
{ "cx" "C" "sp2" }
{ "cy" "C" "sp2" }
{ "cz" "C" "sp2" }
{ "n" "N" "sp2" }
{ "n1" "N" "sp2" }
{ "n2" "N" "sp2" }
{ "n3" "N" "sp3" }
{ "n4" "N" "sp3" }
{ "na" "N" "sp2" }
{ "nb" "N" "sp2" }
{ "nc" "N" "sp2" }
{ "nd" "N" "sp2" }
{ "ne" "N" "sp2" }
{ "nf" "N" "sp2" }
{ "nh" "N" "sp2" }
{ "no" "N" "sp2" }
{ "s" "S" "sp2" }
{ "s2" "S" "sp2" }
{ "s3" "S" "sp3" }
{ "s4" "S" "sp3" }
{ "s6" "S" "sp3" }
{ "sh" "S" "sp3" }
{ "ss" "S" "sp3" }
{ "sx" "S" "sp3" }
{ "sy" "S" "sp3" }
{ "p2" "P" "sp2" }
{ "p3" "P" "sp3" }
{ "p4" "P" "sp3" }
{ "p5" "P" "sp3" }
{ "pb" "P" "sp3" }
{ "pc" "P" "sp3" }
{ "pd" "P" "sp3" }
{ "pe" "P" "sp3" }
{ "pf" "P" "sp3" }
{ "px" "P" "sp3" }
{ "py" "P" "sp3" }
{ "f" "F" "sp3" }
{ "cl" "Cl" "sp3" }
{ "br" "Br" "sp3" }
{ "i" "I" "sp3" }
}
#
# Load the general force field parameter set.
#
gaff = loadamberparams gaff.dat