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本帖最后由 陈小黑啊啊啊 于 2024-7-29 08:47 编辑
大佬们，我在盒子中添加磷酸离子时出现以下报错：
Fatal error:Too many LINCS warnings (1003)
If you know what you are doing you can adjust the lincs warning threshold in
your mdp file
or set the environment variable GMX_MAXCONSTRWARN to -1,
but normally it is better to fix the problem
在em过程文件中显示报错：Energy minimization has stopped, but the forces have not converged to the
requested precision Fmax < 100 (which may not be possible for your system).
It stopped because the algorithm tried to make a new step whose size was too
small, or there was no change in the energy since last step. Either way, we
regard the minimization as converged to within the available machine
precision, given your starting configuration and EM parameters.
在增大盒子尺寸、减小步长后均无法解决，在无磷酸离子时可以正常运行，但不知道是错在哪里。请问大佬们这如何解决？
minim.mdp
(910 Bytes, 下载次数 Times of downloads: 3)
md.mdp
(1.92 KB, 下载次数 Times of downloads: 1)
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ls.top
316 Bytes, 下载次数 Times of downloads: 1
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ls.chg
270 Bytes, 下载次数 Times of downloads: 1
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ls.itp
1.95 KB, 下载次数 Times of downloads: 1
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ls.pdb
564 Bytes, 下载次数 Times of downloads: 1
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ls.mol2
365 Bytes, 下载次数 Times of downloads: 1
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发表于 Post on 2024-7-28 17:43:14
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