1 |
chrisfen |
2990 |
<OOPSE version=4> |
2 |
|
|
<MetaData> |
3 |
gezelter |
2092 |
#include "water.md" |
4 |
|
|
|
5 |
tim |
2489 |
|
6 |
gezelter |
2092 |
component{ |
7 |
|
|
type = "SSD_E"; |
8 |
|
|
nMol = 1; |
9 |
|
|
} |
10 |
|
|
component{ |
11 |
|
|
type = "TIP4P"; |
12 |
|
|
nMol = 1; |
13 |
|
|
} |
14 |
|
|
|
15 |
|
|
|
16 |
|
|
|
17 |
|
|
ensemble = NVT; |
18 |
chrisfen |
2338 |
forceField = "DUFF"; |
19 |
|
|
electrostaticSummationMethod = "none"; |
20 |
gezelter |
2092 |
dielectric = 80.0; |
21 |
|
|
cutoffRadius = 9.0; |
22 |
|
|
switchingRadius = 7.8; |
23 |
|
|
|
24 |
|
|
|
25 |
tim |
2489 |
|
26 |
gezelter |
2092 |
targetTemp = 0.001; |
27 |
|
|
targetPressure = 1.0; |
28 |
|
|
|
29 |
|
|
tauThermostat = 1e4; |
30 |
|
|
tauBarostat = 1e4; |
31 |
|
|
|
32 |
|
|
dt = 1.0; |
33 |
|
|
runTime = 1e5; |
34 |
|
|
|
35 |
|
|
sampleTime = 1e2; |
36 |
|
|
statusTime = 10; |
37 |
|
|
useInitialTime = "false"; |
38 |
|
|
useInitialExtendedSystemState = "false"; |
39 |
chrisfen |
2990 |
</MetaData> |
40 |
|
|
<Snapshot> |
41 |
|
|
<FrameData> |
42 |
|
|
Time: 99991 |
43 |
|
|
Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
44 |
|
|
Thermostat: -0.00400019 , 11.42 |
45 |
|
|
</FrameData> |
46 |
|
|
<StuntDoubles> |
47 |
|
|
0 pvqj 3.860995 -0.02947 -0.017771 -8.100000e-05 2.510000e-04 -2.200000e-05 7.059430e-01 1.780690e-01 -5.268640e-01 4.385770e-01 -1.064400e-02 2.690000e-03 1.290000e-04 |
48 |
|
|
1 pvqj 1.139005 0.02947 0.017771 8.100000e-05 -2.510000e-04 2.200000e-05 6.728890e-01 -5.173170e-01 -5.134360e-01 1.264420e-01 1.472000e-03 3.632000e-03 -9.030000e-04 |
49 |
|
|
</StuntDoubles> |
50 |
|
|
</Snapshot> |
51 |
|
|
</OOPSE> |