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水儿CoCo木虫 (小有名气)
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[求助]
grompp运行出错，求大神指教 已有2人参与
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运行步骤grompp -f em.mdp -c mcl4-solv.pdb -p mcl4.top -o mcl4-ions.tpr Warning: atom name 2502 in mcl4.top and mcl4-solv.pdb does not match (1H20 - H201) Warning: atom name 2503 in mcl4.top and mcl4-solv.pdb does not match (2H20 - H202) Warning: atom name 2504 in mcl4.top and mcl4-solv.pdb does not match (1H21 - H211) Warning: atom name 2505 in mcl4.top and mcl4-solv.pdb does not match (2H21 - H212) Warning: atom name 2506 in mcl4.top and mcl4-solv.pdb does not match (1H22 - H221) Warning: atom name 2507 in mcl4.top and mcl4-solv.pdb does not match (2H22 - H222) WARNING 1 [file mcl4.top, line 23090]: 6 non-matching atom names atom names from mcl4.top will be used atom names from mcl4-solv.pdb will be ignored Analysing residue names: There are: 152 Protein residues There are: 1 Other residues There are: 7635 Water residues Analysing Protein... Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... Number of degrees of freedom in T-Coupling group rest is 53355.00 Largest charge group radii for Van der Waals: 0.219, 0.216 nm Largest charge group radii for Coulomb: 0.447, 0.447 nm Calculating fourier grid dimensions for X Y Z Using a fourier grid of 54x60x54, spacing 0.113 0.116 0.111 Estimate for the relative computational load of the PME mesh part: 0.30 This run will generate roughly 295 Mb of data There was 1 note There was 1 warning ------------------------------------------------------- Program grompp, VERSION 4.5.5 Source code file: grompp.c, line: 1584 Fatal error: Too many warnings (1), grompp terminated. If you are sure all warnings are harmless, use the -maxwarn option. 这是我的mcl4-solv.pdb文件和top文件，mdp文件应该是没有问题的。 然后我加上-maxwarn之后再运行grompp -f em.mdp -c mcl4-solv.pdb -p mcl4.top -o mcl4-ions.tpr –maxwarn 出现以下错误 Fatal error: Expected an integer argument for option -maxwarn 我不知道该怎么改文件啊，求大神指点  要疯了 mcl4-solv.jpg  top.jpg |
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12楼2014-06-26 22:34:10
2楼2014-04-16 09:40:07
水儿CoCo
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3楼2014-04-16 09:44:32
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