Hi.
Previously, the polymer containing the aromatic ring was equilibrated.
The general situation at that time is as follows.
Module：Forcite
Electrostatic / van der Waals：PPPM / Atom base
Ensemble：NVT-> NPT
Number of steps：500000-> 100000
Total simulation time：500ps-> 100ps
Thermostat：NTL
And "Dynamics summary" is as follows.
----- NVT -----
Initial Final Average Std. Dev.
------- ----- ------- ---------
Tot. energy (kcal/mol) 1150.051 3864.116 3909.673 121.348
Pot. energy (kcal/mol) -1798.151 878.630 961.150 76.641
Kin. energy (kcal/mol) 2948.202 2985.485 2948.523 64.075
Tot. enthalpy (kcal/mol) 3369.675 5236.626 4710.957 610.221
Temperature (K) 298.000 301.769 298.032 6.477
Pressure (GPa) 0.461 0.285 0.166 0.122
Volume (A^3) 33449.542 33449.542 33449.542 0.000
Density (g/cm^3) 1.050 1.050 1.050 0.000
----- NPT -----
Initial Final Average Std. Dev.
------- ----- ------- ---------
Tot. energy (kcal/mol) 1150.048 3884.481 4013.421 326.666
Pot. energy (kcal/mol) -1798.154 903.825 1065.551 175.855
Kin. energy (kcal/mol) 2948.202 2980.656 2947.870 163.725
Tot. enthalpy (kcal/mol) 3369.653 3518.172 4015.306 402.167
Temperature (K) 298.000 301.280 297.966 16.549
Pressure (GPa) 0.461 -0.072 0.000 0.037
Volume (A^3) 33449.542 35108.712 35854.323 857.284
Density (g/cm^3) 1.050 1.000 0.980 0.023
I think the energy is quite high. However, looking at the chart, it seems that the equilibrium is converging.
Can you teach me if this structure is well and if you have any advice?
xtd and chart
