新人求指教

时光过客

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：
[song@localhost amy]$ nohup mdrun -v -deffnm new_pr &
[1] 19071
[song@localhost amy]$ nohup: 忽略输入并把输出追加到"nohup.out"
tail nohup.out
   1337   1336  166.3    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   1338  106.8    0.1092   2.7144      0.1090
   1342   1340  101.6    0.1409  22.5110      0.1390
   1347   1349  105.6    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
[1]+  段错误               (core dumped) nohup mdrun -v -deffnm new_pr

求大神指教什么原因，怎么解决？？

wangpengfei

em没跑好吧

时光过客

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

JASE20

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？