I am having some issue of separating potential energy components from a .xtd trajectory. In order to do it I have followed the stepes:
a) Load the .xtd file into Forcite Analysis => View in a study table
b) Then I get the data as following:
Time van der Waals energy Electrostatic energy Non-bond energy
0.00000000 -515.98853965 -2.927403e+004 -2.979002e+004
5.00000000 -81.37864736 -2.917233e+004 -2.925371e+004
10.00000000 95.66553604 -2.905220e+004 -2.895654e+004
15.00000000 -136.82265327 -2.918843e+004 -2.932525e+004
20.00000000 -298.09588636 -2.929399e+004 -2.959208e+004
25.00000000 -320.13321697 -2.929018e+004 -2.961031e+004
30.00000000 -161.05805507 -2.926579e+004 -2.942684e+004
35.00000000 -235.84255599 -2.921628e+004 -2.945213e+004
40.00000000 -401.94482718 -2.930253e+004 -2.970447e+004
45.00000000 -459.99912385 -2.931052e+004 -2.977052e+004
50.00000000 -389.02067423 -2.926859e+004 -2.965761e+004
55.00000000 -346.44130324 -2.926142e+004 -2.960786e+004
60.00000000 -433.24639331 -2.931118e+004 -2.974443e+004
65.00000000 -466.09224125 -2.935537e+004 -2.982146e+004
70.00000000 -448.11005727 -2.937786e+004 -2.982597e+004
75.00000000 -396.92269866 -2.935361e+004 -2.975053e+004
80.00000000 -389.88907871 -2.934442e+004 -2.973431e+004
85.00000000 -456.84678634 -2.933507e+004 -2.979192e+004
90.00000000 -538.65701580 -2.937786e+004 -2.991652e+004
95.00000000 -508.78737961 -2.934986e+004 -2.985865e+004
100.00000000 -457.99758311 -2.933172e+004 -2.978972e+004
110.00000000 -558.21273293 -2.937260e+004 -2.993081e+004
120.00000000 -509.57489313 -2.938679e+004 -2.989637e+004
130.00000000 -534.57591882 -2.936711e+004 -2.990169e+004
140.00000000 -522.89977520 -2.934558e+004 -2.986848e+004
150.00000000 -465.75626195 -2.935715e+004 -2.982291e+004
160.00000000 -565.51007525 -2.935799e+004 -2.992350e+004
170.00000000 -512.62902608 -2.935006e+004 -2.986269e+004
180.00000000 -543.46926396 -2.939672e+004 -2.994019e+004
190.00000000 -518.24620218 -2.934599e+004 -2.986424e+004
200.00000000 -546.01959523 -2.938486e+004 -2.993088e+004
210.00000000 -542.66208675 -2.936928e+004 -2.991194e+004
220.00000000 -543.63446655 -2.936571e+004 -2.990935e+004
230.00000000 -585.31445196 -2.934848e+004 -2.993379e+004
240.00000000 -566.12698015 -2.938923e+004 -2.995536e+004
250.00000000 -599.72873960 -2.936796e+004 -2.996769e+004
260.00000000 -557.96541073 -2.936298e+004 -2.992095e+004
270.00000000 -540.67677628 -2.939924e+004 -2.993992e+004
280.00000000 -518.58007712 -2.940127e+004 -2.991985e+004
290.00000000 -560.69594979 -2.938783e+004 -2.994853e+004
300.00000000 -630.86152764 -2.935101e+004 -2.998187e+004
310.00000000 -595.70888654 -2.940303e+004 -2.999874e+004
320.00000000 -605.97073554 -2.936348e+004 -2.996945e+004
330.00000000 -542.52340748 -2.936464e+004 -2.990717e+004
340.00000000 -599.58871701 -2.938109e+004 -2.998068e+004
350.00000000 -589.72729429 -2.939347e+004 -2.998319e+004
360.00000000 -575.95003020 -2.937444e+004 -2.995039e+004
370.00000000 -563.86474473 -2.940214e+004 -2.996600e+004
380.00000000 -572.57660423 -2.937959e+004 -2.995217e+004
390.00000000 -602.30439083 -2.939950e+004 -3.000181e+004
400.00000000 -589.50052529 -2.936875e+004 -2.995825e+004
410.00000000 -568.57972670 -2.939471e+004 -2.996329e+004
420.00000000 -590.34958539 -2.936749e+004 -2.995784e+004
430.00000000 -560.18758348 -2.936319e+004 -2.992337e+004
440.00000000 -604.36748539 -2.937000e+004 -2.997437e+004
450.00000000 -567.60739255 -2.936542e+004 -2.993303e+004
460.00000000 -579.45446748 -2.937762e+004 -2.995707e+004
470.00000000 -578.46577207 -2.938689e+004 -2.996536e+004
480.00000000 -585.50625914 -2.941088e+004 -2.999639e+004
490.00000000 -592.66280619 -2.939669e+004 -2.998935e+004
500.00000000 -598.31954607 -2.940905e+004 -3.000737e+004
510.00000000 -599.80759909 -2.934839e+004 -2.994820e+004
520.00000000 -591.79299038 -2.939516e+004 -2.998696e+004
530.00000000 -588.88057844 -2.936332e+004 -2.995220e+004
540.00000000 -586.86191845 -2.941221e+004 -2.999907e+004
550.00000000 -594.45191994 -2.937554e+004 -2.996999e+004
560.00000000 -574.21174032 -2.938593e+004 -2.996015e+004
570.00000000 -569.33597157 -2.941536e+004 -2.998469e+004
580.00000000 -597.60599008 -2.936716e+004 -2.996476e+004
590.00000000 -581.40176817 -2.939135e+004 -2.997275e+004
600.00000000 -557.61402815 -2.939310e+004 -2.995072e+004
610.00000000 -625.02737621 -2.939957e+004 -3.002460e+004
620.00000000 -612.40918552 -2.943661e+004 -3.004902e+004
630.00000000 -617.77943766 -2.935322e+004 -2.997100e+004
640.00000000 -609.57691515 -2.936622e+004 -2.997580e+004
650.00000000 -597.93969443 -2.936776e+004 -2.996570e+004
660.00000000 -616.97518120 -2.939209e+004 -3.000907e+004
670.00000000 -610.42345678 -2.941115e+004 -3.002157e+004
680.00000000 -653.09327706 -2.942460e+004 -3.007770e+004
690.00000000 -608.80966644 -2.942102e+004 -3.002983e+004
700.00000000 -647.89712185 -2.939116e+004 -3.003906e+004
710.00000000 -689.61997657 -2.942968e+004 -3.011930e+004
720.00000000 -657.41301617 -2.937087e+004 -3.002828e+004
730.00000000 -674.72554349 -2.936171e+004 -3.003643e+004
740.00000000 -622.46321103 -2.939287e+004 -3.001534e+004
750.00000000 -617.60387722 -2.940480e+004 -3.002240e+004
760.00000000 -663.96571779 -2.937491e+004 -3.003887e+004
770.00000000 -655.67342803 -2.942927e+004 -3.008494e+004
780.00000000 -662.81928329 -2.942575e+004 -3.008857e+004
790.00000000 -679.34454166 -2.939014e+004 -3.006949e+004
800.00000000 -687.35002183 -2.937038e+004 -3.005773e+004
810.00000000 -665.57836263 -2.938552e+004 -3.005110e+004
820.00000000 -653.22796682 -2.940995e+004 -3.006318e+004
830.00000000 -588.50711259 -2.941792e+004 -3.000643e+004
840.00000000 -688.78797765 -2.941897e+004 -3.010776e+004
850.00000000 -661.70936399 -2.938635e+004 -3.004806e+004
860.00000000 -644.79388903 -2.940434e+004 -3.004914e+004
870.00000000 -695.30076190 -2.938501e+004 -3.008032e+004
880.00000000 -646.91556795 -2.939960e+004 -3.004652e+004
890.00000000 -662.27174799 -2.941823e+004 -3.008050e+004
900.00000000 -655.60176861 -2.938767e+004 -3.004327e+004
910.00000000 -666.02420642 -2.944754e+004 -3.011357e+004
920.00000000 -619.28949002 -2.939541e+004 -3.001470e+004
930.00000000 -641.42882540 -2.940920e+004 -3.005063e+004
940.00000000 -615.36535778 -2.944773e+004 -3.006309e+004
950.00000000 -619.41916791 -2.944264e+004 -3.006206e+004
960.00000000 -648.31837643 -2.944146e+004 -3.008978e+004
970.00000000 -658.58001615 -2.943262e+004 -3.009120e+004
980.00000000 -618.55805255 -2.945387e+004 -3.007242e+004
990.00000000 -590.79133173 -2.940221e+004 -2.999300e+004
c) Then I get the following plo (attachedt:vdw.bmp and estatic.bmp)
I have doubts over this plots. Is there a way to get this information via script so that I have confidence on the data. Thanks in advance for your help.
Mir
