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标题: 各位老师好，求教一下MS软件模拟水溶液中离子扩散问题 [打印本页]

作者
Author: JAX 时间: 2022-5-7 15:59
标题: 各位老师好，求教一下MS软件模拟水溶液中离子扩散问题
使用MS里的Forcite模拟氯化钠溶液在孔道中扩散的问题，目前正在探索阶段，将孔道模型和溶液用build layer拼接起来后，结构优化后，COMPASSⅡ NVT跑了500ps（因为是探索，所以时间设置比较短）。最后发现水分子向孔道内扩散，但离子位置却几乎没有变化，并没有随着水分子移动，是时间太短还是其他设置问题，请各位老师赐教
Forcite
-------
Task          : Dynamics
Version       : 8.0
Build date    : Dec  5 2014
Host          : DESKTOP-GBE0JMJ
Threads       : Parallel 72
Operating system : Windows
Task started    : Wed May 04 19:55:16 2022

---- Dynamics parameters ----

Ensemble                      : NVT
Temperature                   : 298.00 K
  Control method             : Nose
  Q ratio                      : 0.0100000
Timestep                      : 1.00 fs
Number of steps                : 500000
Duration                      : 500 ps
Initial velocities             : Random
Random number seed             : 1651665316

---- Energy parameters ----

Forcefield                   : COMPASSII (Version 1.2)
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             : 12.5 A
  Spline width                : 1 A
  Long range correction       : YES
  Buffer width                : 0.5 A

---- Thermostat ----

Nose mass parameter, Q mass: 285.316 kcal/mol*ps^2

---- Constraints ----

Position constraints          : 4031

---- Dynamics summary ----

                           Initial       Final    Average Std. Dev.
                           -------       -----    ------- ---------
Tot. energy (kcal/mol)    -45616152.000 -45604040.161 -45603327.219    865.313
Pot. energy (kcal/mol)    -45630417.781 -45618296.480 -45617593.000    730.355
Kin. energy (kcal/mol)    14265.781 14256.319 14265.781    273.927
Tot. enthalpy (kcal/mol) -60547393.780 -60532436.864 -60533508.353    1302.110
Temperature (K)             298.000    297.802    298.000       5.722
Pressure (GPa)             -258.194    -258.144    -258.175       0.019
Volume (A^3)             401782.715 401782.715 401782.715       0.000
Density (g/cm^3)             0.899       0.899       0.899       0.000

Task terminated             : Fri May 06 16:30:38 2022
Total CPU time used by Forcite: 44:03:56 hours (158636s)

Termination status : Normal

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