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hopedream

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应助: 24 (小学生)
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散金: 186
红花: 19
帖子: 1533
在线: 334小时
虫号: 2557339
注册: 2013-07-21
专业: 环境分析化学

[交流] forcite模拟金属离子迁移速率

Forcefield                   : COMPASS (Version 2.8)
Charges                      : Forcefield assigned
Electrostatic terms:
  Summation method             : Group based
  Cutoff distance             : 15.5 A
  Spline width                : 1 A
  Buffer width                : 0.5 A

van der Waals terms:
  Summation method             : Group based
  Cutoff distance             : 15.5 A
  Spline width                : 1 A
  Long range correction       : YES
  Buffer width                : 0.5 A

Warning the calculated value of the energy may not be reliable,
as the charge groups are large relative to the cutoff.
Try reducing the charge group size or use a cutoff of at least 22 Angstroms.

Dynamics calculation - Aborting dynamics.
An unphysical integration step (>100 Angstroms) has been detected.
Try relaxing the structure with geometry optimization, reducing the time step,
reducing the temperature or a combination of these.
一直出现上述错误，我该了Cutoff distance 变成了30还是不行，又出现了如下错误：

Forcefield                   : COMPASS (Version 2.8)
Charges                      : Forcefield assigned
Electrostatic terms:
  Summation method             : Group based
  Cutoff distance             : 30 A
  Spline width                : 1 A
  Buffer width                : 0.5 A

van der Waals terms:
  Summation method             : Group based
  Cutoff distance             : 30 A
  Spline width                : 1 A
  Long range correction       : YES
  Buffer width                : 0.5 A

Dynamics calculation - Aborting dynamics.
An unphysical integration step (>100 Angstroms) has been detected.
Try relaxing the structure with geometry optimization, reducing the time step,
reducing the temperature or a combination of these.

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