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zhlrui

银虫 (小有名气)

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专业: 生物化学

[交流] [交流讨论]关于膜蛋白能量最小化的问题

请大家帮忙，非常感谢！
我的体系是由四部分的离子通道膜蛋白加DOPC双层膜组成，选择gromacs力场，进行能量最小化，也就是第一个mdrun时，有以下出错信息：
Range checking error:
Explanation: During neighborsearching, we assign each particle to a grid
based on its coordinates. If your system contains collisions or parameter
errors that give particles very high velocities you might end up with some
coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot
put these on a grid, so this is usually where we detect those errors.
Make sure your system is properly energy-minimized and that the potential
energy seems reasonable before trying again.

Variable ci has value -2147483648. It should have been within [ 0 .. 24389 ]
Please report this to the mailing list (gmx-users@gromacs.org)

怎么回事啊？

[ Last edited by zhlrui on 2008-9-17 at 19:17 ]

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