24小时热门版块排行榜

返回列表

o妙蛙种子o

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 143.4
帖子: 59
在线: 14.4小时
虫号: 7267792
注册: 2017-10-07
性别: GG
专业: 无机化学

[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

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