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zhlrui

银虫 (小有名气)

[交流] [交流讨论]关于膜蛋白能量最小化的问题

[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?
[search]膜蛋白 DOPC膜 gromacs[/search]
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sobereva

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本人已永久离开小木虫


★ ★ ★
gromacs(金币+3,VIP+0):谢谢sobereva
If initial structure have bad contact,it's easy to cause thus problem.U should check your structure carefully.
3楼2008-09-17 21:34:41
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weishenme

金虫 (小有名气)

你的体系是怎么构建的啊?
2楼2008-09-17 21:13:52
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gromacs

银虫 (正式写手)


lei0736(金币+1,VIP+0):谢谢
It is obvious that ur system does not well energy-minimized.
"I was taught at school that you should never start a sentence without knowing the end of it." GROMACS讨论区:http://www.mdbbs.org/forum-39-1.html
4楼2008-09-17 22:02:17
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wally8962

木虫 (著名写手)

钾离子通道?kcsa?
多半是模型中的不合理接触
5楼2008-09-17 23:57:53
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