ensemble_md/docs/examples/tutorial_2/A-B.top at 9d3efde7d8eb618869395cf8dd8c39021a9f4950 · weitse-hsu/ensemble_md · GitHub

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
[ defaults ]
; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
1               2               yes             0.5          0.83333333

[ atomtypes ]
; name    at.num    mass    charge ptype  sigma      epsilon
ss            16  32.060000  0.00000000  A     0.35324134      1.1815616
cc             6  12.010000  0.00000000  A     0.33152123      0.4133792
nd             7  14.010000  0.00000000  A     0.33841679      0.3937144
cd             6  12.010000  0.00000000  A     0.33152123      0.4133792
c3             6  12.010000  0.00000000  A     0.33977095      0.4510352
h4             1   1.008000  0.00000000  A     0.25363887      0.0673624
hc             1   1.008000  0.00000000  A     0.2600177       0.0870272
DUM_hc         1   0.000000  0.000000    A     0.000000        0.000000
DUM_c3         6   0.000000  0.000000    A     0.000000        0.000000
Na          11      22.99    0.0000  A   2.43928e-01  3.65846e-02
Cl          17      35.45    0.0000  A   4.47766e-01  1.48913e-01
OW           8      16.00    0.0000  A   3.15061e-01  6.36386e-01
HW           1       1.008   0.0000  A   0.00000e+00  0.00000e+00

#include "A-B.itp"

#include "water_and_ions.itp"

[ system ]
; Name
Generic title in water

[ molecules ]
; Compound       #mols
A2B                  1
SOL               679