ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-4/samples/metals/surfaces/Au_111_water.md
(Generate patch)

Comparing trunk/OOPSE-4/samples/metals/surfaces/Au_111_water.md (file contents):
Revision 3378 by chuckv, Thu Mar 27 20:58:37 2008 UTC vs.
Revision 3381 by chuckv, Sat Apr 12 19:35:25 2008 UTC

# Line 3 | Line 3
3   #include "metals.md"
4   #include "water.md"
5  
6 –
6   component{
8 –  type = "Au";
9 –  nMol = 600;
10 – }
11 – component{
7    type = "SSD_E";
8    nMol = 1;
9   }
10 + component{
11 +  type = "Au";
12 +  nMol = 600;
13 + }
14  
15 < targetTemp = 10.0;
15 > targetTemp = 1.0;
16   targetPressure = 1.0;
17  
18   forceField = "MnM";
# Line 22 | Line 21 | runTime = 1e4;
21  
22   ensemble = "NVT";
23   dt = 1.0;
24 < runTime = 1e4;
24 > runTime = 1e3;
25  
26   thermalTime = 400.0;
27 < sampleTime = 100.0;
27 > sampleTime = 10.0;
28   statusTime = 1;
29   seed = 985456376;
30  
# Line 51 | Line 50 | switchingRadius = 6.0;
50      Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
51      </FrameData>
52      <StuntDoubles>
53 <         0      pv        7.504273132       -13.00941652        35.46463126  7.459805e-05 -3.163064e-04 -2.533803e-04
53 >        0    pvqj       -3.508683549       -4.108275173        32.93917376  8.740962e-04 -3.530973e-04 -1.442260e-04  3.458881e-01 -2.993985e-01 -8.612806e-01 -2.211732e-01 -1.688552e-03  3.140726e-04  1.251860e-03
54           1      pv        9.977884597       -14.42442114        35.47034025  7.814281e-05  1.070608e-04 -1.679330e-04
55           2      pv        7.499561587       -7.193749596        35.42752095 -2.522072e-04 -1.280641e-04  1.376417e-04
56           3      pv         9.97070927       -8.648794274        35.46396406 -2.394772e-04 -1.543209e-05  5.122940e-05
# Line 651 | Line 650 | switchingRadius = 6.0;
650         597      pv       -13.31303708        11.53548713        44.72843094 -1.804322e-04  1.013634e-04 -1.438739e-04
651         598      pv       -11.61256984        11.55506945        46.97845191 -4.666811e-05  2.483237e-04 -1.262632e-04
652         599      pv       -11.63674081        8.682669121        46.96889495  1.241208e-04 -4.467199e-04  7.719334e-05
653 <       600    pvqj       -3.508683549       -4.108275173        27.90917376  8.740962e-04 -3.530973e-04 -1.442260e-04  3.458881e-01 -2.993985e-01 -8.612806e-01 -2.211732e-01 -1.688552e-03  3.140726e-04  1.251860e-03
653 >       600      pv        7.504273132       -13.00941652        35.46463126  7.459805e-05 -3.163064e-04 -2.533803e-04
654      </StuntDoubles>
655    </Snapshot>
656   </OOPSE>

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines