samples/minimizer/tip4p_two.md

<OpenMD version=1>
  <MetaData>
#include "water.md"


component{
  type = "TIP4P";
  nMol = 2;
}

minimizer {
  useMinimizer = true;
  method = SD;
  maxIterations = 5000;
}

forceField = "DUFF2";
electrostaticSummationMethod = "none";
dielectric = 80.0;
cutoffRadius = 12.0;
switchingRadius = 9.0;
  </MetaData>
  <Snapshot>
    <FrameData>
        Time: 10000
        Hmat: {{ 60, 0, 0 }, { 0, 60, 0 }, { 0, 0, 60 }}
  Thermostat: 0.136949 , 1115.21
    </FrameData>
    <StuntDoubles>
         0    pvqj            -2.2274             -2.572            -2.8204  0.000000e+00  0.000000e+00 -0.000000e+00 -1.195100e-01  8.567900e-01  2.295800e-01  4.460100e-01  2.200000e-05 -2.700000e-05  7.000000e-06
         1    pvqj            -2.2274             -2.572                  0 -0.000000e+00 -0.000000e+00  0.000000e+00  3.998900e-01  7.681700e-01 -4.435100e-01 -2.308700e-01 -4.500000e-05 -7.000000e-06 -7.000000e-06
    </StuntDoubles>
  </Snapshot>
</OpenMD>
Revision:	1750
Committed:	Thu Jun 7 12:53:46 2012 UTC (12 years, 10 months ago) by gezelter
File size:	964 byte(s)
Log Message:	Fixing some bugs in optimization, fixing status functions so that they dump correctly (although some things are deferred until the Stats is accumulator-based).
#	Content
1	<OpenMD version=1>
2	<MetaData>
3	#include "water.md"
4
5
6	component{
7	type = "TIP4P";
8	nMol = 2;
9	}
10
11	minimizer {
12	useMinimizer = true;
13	method = SD;
14	maxIterations = 5000;
15	}
16
17	forceField = "DUFF2";
18	electrostaticSummationMethod = "none";
19	dielectric = 80.0;
20	cutoffRadius = 12.0;
21	switchingRadius = 9.0;
22	</MetaData>
23	<Snapshot>
24	<FrameData>
25	Time: 10000
26	Hmat: {{ 60, 0, 0 }, { 0, 60, 0 }, { 0, 0, 60 }}
27	Thermostat: 0.136949 , 1115.21
28	</FrameData>
29	<StuntDoubles>
30	0 pvqj -2.2274 -2.572 -2.8204 0.000000e+00 0.000000e+00 -0.000000e+00 -1.195100e-01 8.567900e-01 2.295800e-01 4.460100e-01 2.200000e-05 -2.700000e-05 7.000000e-06
31	1 pvqj -2.2274 -2.572 0 -0.000000e+00 -0.000000e+00 0.000000e+00 3.998900e-01 7.681700e-01 -4.435100e-01 -2.308700e-01 -4.500000e-05 -7.000000e-06 -7.000000e-06
32	</StuntDoubles>
33	</Snapshot>
34	</OpenMD>