24小时热门版块排行榜

返回列表

memgr

铜虫 (正式写手)

应助: 0 (幼儿园)
金币: 229.8
散金: 200
红花: 1
帖子: 330
在线: 101.4小时
虫号: 859962
注册: 2009-09-29
专业: 理论和计算化学

[交流] 【求助】动力学出错了已有1人参与

Explanation: During neighborsearching, we assign each particle to a grid
based on its coordinates. If your system contains collisions or parameter
errors that give particles very high velocities you might end up with some
coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot
put these on a grid, so this is usually where we detect those errors.
Make sure your system is properly energy-minimized and that the potential
energy seems reasonable before trying again.

Variable ci has value -2147483648. It should have been within [ 0 .. 1000 ]
Please report this to the mailing list (gmx-users@gromacs.org)
我的动力学还没跑几步呢就出现错误了我百思不得其解，希望高手能指点几招谢谢嘿嘿

回复此楼