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xinji铜虫 (小有名气)
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[求助]
在gromacs中运行mdrun命令时出错
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在gromacs中，运行mdrun时，出现以下错误提示： 50000 steps, 50.0 ps. step 0 t = 0.001 ps: Water molecule starting at atom 22288 can not be settled. Check for bad contacts and/or reduce the timestep. Back Off! I just backed up step1b.pdb to ./#step1b.pdb.3# Back Off! I just backed up step1c.pdb to ./#step1c.pdb.3# Wrote pdb files with previous and current coordinates t = 0.002 ps: Water molecule starting at atom 22288 can not be settled. Check for bad contacts and/or reduce the timestep. Back Off! I just backed up step2b.pdb to ./#step2b.pdb.1# Back Off! I just backed up step2c.pdb to ./#step2c.pdb.1# Wrote pdb files with previous and current coordinates Warning: 1-4 interaction between 8908 and 8916 at distance 1100.091 which is larger than the 1-4 table size 2.400 nm These are ignored for the rest of the simulation This usually means your system is exploding, if not, you should increase table-extension in your mdp file or with user tables increase the table size Segmentation fault 请问各位，是什么原因呢？？？ |
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4楼2011-12-22 15:06:11