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【求助】discover问题求助
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| discover下的non-bond当选中vdw时出现cutoff distance ，spline width，buffer width请问这三个选项设置的依据，谢谢 |
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小木虫(金币+0.5):给个红包，谢谢回帖交流
yjr(金币+1,VIP+0):多谢交流 6-28 18:40
小木虫(金币+0.5):给个红包，谢谢回帖交流
yjr(金币+1,VIP+0):多谢交流 6-28 18:40
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Cutoff distance: Specifies the cutoff distance at which to exclude interactions from the non-bond list for atom based and group based methods. Spline width: Specifies the size of the region within which non-bond interactions are splined from their full value to zero, for atom based and group based methods. A spline width of zero switches off spline interpolation. Buffer width: Defines the distance beyond cutoff at which non-bond interactions are zero, but the atoms are in the non-bond list, for atom based and group based methods. 这个是在速度和精度之间找一个平衡点，用它默认的就好 |
2楼2009-06-28 11:15:06