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[求助]
MD模拟后能量和温度随时间的变化与文献上的不一样该怎么办
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Forcite ------- Task : Dynamics Version : 7.0 Build date : Nov 12 2013 Host : PC-20171007FILL Threads : Scalar Operating system : Windows Task started : Mon Nov 13 20:34:58 2017 ---- Dynamics parameters ---- Ensemble : NPT Temperature : 295.00 K Control method : Andersen Collision ratio : 1.0000000 Pressure : 0 GPa Control method : Parrinello Cell time constant : 1.0000000 ps Timestep : 1.00 fs Number of steps : 5000 Duration : 5 ps Initial velocities : Random Random number seed : 1510576498 ---- Energy parameters ---- Forcefield : COMPASS (Version 2.8) Charges : Forcefield assigned Electrostatic terms: Summation method : Ewald Accuracy : 0.001 kcal/mol Buffer width : 0.5 A van der Waals terms: Summation method : Atom based Truncation method : Cubic spline Cutoff distance : 9.5 A Spline width : 0 A Long range correction : YES Buffer width : 0.5 A Energy contributors with missing parameters: Bond Stretch : (o1- n3) Energy contributors using automatic parameters: Bond Stretch : (n3 n3) Angle Bend : (n3 n3 c4), (o1- n3 n3), (o1- n3 o1-) Torsion : (c4 n3 n3 o1-) Inversion : (n3 c4 c4 n3), (n3 c4 n3 c4), (n3 n3 o1- o1-), : (n3 o1- o1- n3) ---- Thermostat ---- Andersen collision period: every 478 steps. ---- Dynamics summary ---- Initial Final Average Std. Dev. ------- ----- ------- --------- Tot. energy (kcal/mol) -3847.180 -1423.639 -2100.065 738.239 Pot. energy (kcal/mol) -5619.046 -3095.802 -3605.138 497.100 Kin. energy (kcal/mol) 1771.866 1672.163 1505.073 254.381 Tot. enthalpy (kcal/mol) -2666.209 -1062.304 -1957.706 958.601 Temperature (K) 295.000 278.400 250.581 42.352 Pressure (GPa) 0.283 0.001 0.014 0.104 Volume (A^3) 28979.098 3131954.275 426387.126 643548.213 Density (g/cm^3) 1.222 0.011 0.383 0.353 Task terminated : Mon Nov 13 20:39:07 2017 Total CPU time used by Forcite: 4:09 minutes (248.85s) Termination status : Normal 最后一张是文献的  1.png  2.png  3.png |
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2楼2017-11-13 21:14:38
