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zxy964777869铜虫 (正式写手)
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[求助]
Test particle insertion 分析tpi.xvg Gromacs
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最近需要计算气体在液相中的溶解度，采用了mdrun=tpi，最后得到了两个文件tpi.xvg和tpidist.xvg，在tpi.xvg中，得到了一系列的能量，但是不清楚哪个才是内能变化？是第三个么？能否有前辈给解读下这个文件的输出，谢谢了 # # mdrun is part of G R O M A C S: # # GRowing Old MAkes el Chrono Sweat # @ title "TPI energies" @ xaxis label "Time (ps)" @ yaxis label "(kJ mol\S-1\N) / (nm\S3\N)" @TYPE xy @ subtitle "f. are averages over one frame" @ view 0.15, 0.15, 0.75, 0.85 @ legend on @ legend box on @ legend loctype view @ legend 0.78, 0.8 @ legend length 2 @ s0 legend "-kT log(<Ve\S-\xb\f{}U\N>/<V>  "@ s1 legend "f. -kT log<e\S-\xb\f{}U\N>" @ s2 legend "f. <e\S-\xb\f{}U\N>" @ s3 legend "f. V" @ s4 legend "f. <Ue\S-\xb\f{}U\N>" @ s5 legend "f. <U\sVdW rest\Ne\S-\xb\f{}U\N>" @ s6 legend "f. <U\sdisp c\Ne\S-\xb\f{}U\N>" @ s7 legend "f. <U\sCoul rest\Ne\S-\xb\f{}U\N>" @ s8 legend "f. <U\sCoul recip\Ne\S-\xb\f{}U\N>" 0.000 -1.79765e+01 -1.79765e+01 1.34866e+03 4.08260e+01 -5.67828e+04 -4.39410e+04 -2.65048e+03 -5.60102e+03 -4.59033e+03 10.000 -1.92532e+01 -2.00896e+01 3.14646e+03 4.10528e+01 -1.47734e+05 -1.04125e+05 -6.14948e+03 -2.86177e+04 -8.84237e+03 20.000 -1.92447e+01 -1.92276e+01 2.22708e+03 4.07919e+01 -9.90083e+04 -7.56411e+04 -4.38049e+03 -1.05354e+04 -8.45130e+03 30.000 -2.01086e+01 -2.16757e+01 5.94266e+03 4.10664e+01 -2.96559e+05 -2.00615e+05 -1.16106e+04 -6.25369e+04 -2.17967e+04 40.000 -1.97019e+01 -1.65345e+01 7.56559e+02 4.03218e+01 -3.17542e+04 -2.47334e+04 -1.50544e+03 -3.36547e+03 -2.14983e+03 50.000 -2.18082e+01 -2.51689e+01 2.41090e+04 4.08681e+01 -1.29564e+06 -8.27207e+05 -4.73319e+04 -3.26061e+05 -9.50421e+04 60.000 -2.15614e+01 -1.91125e+01 2.12666e+03 4.07403e+01 -9.74577e+04 -6.93476e+04 -4.18826e+03 -1.77793e+04 -6.14252e+03 70.000 -2.13941e+01 -1.97435e+01 2.73883e+03 4.09285e+01 -1.24753e+05 -9.11725e+04 -5.36908e+03 -1.89460e+04 -9.26575e+03 80.000 -2.12178e+01 -1.90285e+01 2.05627e+03 4.09371e+01 -9.84600e+04 -6.14022e+04 -4.03017e+03 -2.75697e+04 -5.45797e+03 90.000 -2.10447e+01 -1.84797e+01 1.65014e+03 4.11166e+01 -7.15466e+04 -5.29178e+04 -3.22005e+03 -9.62387e+03 -5.78492e+03 100.000 -2.09122e+01 -1.89489e+01 1.99166e+03 4.09140e+01 -8.78725e+04 -6.70665e+04 -3.90573e+03 -1.01969e+04 -6.70339e+03 |
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