[讨论交流] do the minimization

minimization

I'm trying to do the minimization for a protein and keep
getting Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Does anyone know what this means?

[ 本帖最后由 chenjung0825 于 2008-7-22 21:39 编辑 ]

本主题由 homeboy 于 2008-7-13 20:45 分类

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发表于 2007-10-9 10:18 | 只看该作者

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问候Ta

It may be caused by calculations under periodic boundary condition as one atom leaves one side of box then it appears in the box from the opposite side, so bond constraints are broken.

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