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zhuimeng08

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虫号: 1254053
注册: 2011-04-03
专业: 药物化学

[求助] 求助已有1人参与

我初学gromacs，遇到一个问题，不能解决求高手指点！在加电荷的这一步除了问题，不知道怎么解决！我把报错放在上面
Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
Number of degrees of freedom in T-Coupling group rest is 64431.00
Largest charge group radii for Van der Waals: 0.248, 0.248 nm
Largest charge group radii for Coulomb: 0.248, 0.248 nm
Calculating fourier grid dimensions for X Y Z
Using a fourier grid of 72x72x72, spacing 0.109 0.109 0.109
Estimate for the relative computational load of the PME mesh part: 0.39
This run will generate roughly 364 Mb of data

There was 1 note

There was 1 warning

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Program grompp, VERSION 4.5.3
Source code file: grompp.c, line: 1563

Fatal error:
Too many warnings (1), grompp terminated.
If you are sure all warnings are harmless, use the -maxwarn option.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
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