新人求指教
我做的是小分子与蛋白复合物模拟，在mdrun时就出现这样的说明：Stepsize too small, or no change in energy.
Converged to machine precision,
but not to the requested precision Fmax < 100
Double precision normally gives you higher accuracy.
writing lowest energy coordinates.
Polak-Ribiere Conjugate Gradients converged to machine precision in 30 steps,
but did not reach the requested Fmax < 100.
Potential Energy= -4.9986794e+05
Maximum force =4.0628900e+05 on atom 1344
Norm of force =2.8685093e+03
再做限制性模拟时就报错了：
$ nohup mdrun -v -deffnm new_pr &
19071
$ nohup: 忽略输入并把输出追加到"nohup.out"
tail nohup.out
1337 1336166.3 0.1090 0.3307 0.1090
1351 1350 32.4 0.1000 0.0858 0.1000
1340 1338 88.7 0.1394 5.5943 0.1390
1339 1338106.8 0.1092 2.7144 0.1090
1342 1340101.6 0.140922.5110 0.1390
1347 1349105.6 0.1521 3.1744 0.1520
1347 1348 96.7 0.1441 3.2437 0.1440
1341 1340 50.3 0.1096 8.4212 0.1090
Wrote pdb files with previous and current coordinates
Wrote pdb files with previous and current coordinates
+段错误 (core dumped) nohup mdrun -v -deffnm new_pr
求大神指教什么原因，怎么解决？？
em没跑好吧 wangpengfei 发表于 2016-7-25 20:25
em没跑好吧
不知道怎么回事，应该怎么解决呢？我上官网查看错误提示了，解决方法不是很具体，我是新手，不太懂 but did not reach the requested Fmax < 100.
Potential Energy= -4.9986794e+05
Maximum force =4.0628900e+05 on atom 1344
这里显示的能量优化就有问题，看一下是不是mdp参数设置的问题？
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