[讨论交流] amber的vlimit问题 相关搜索: amber, vlimit

msfeng

Amber中跑用sander跑MD时，遇到如下问题
vlimit exceeded for step     15; vmax =    49.7879
vlimit exceeded for step     16; vmax =  1396.9555
vlimit exceeded for step     17; vmax = 20924.7906
大家都是怎么解决的，谢谢

sobereva

体系不够稳定，变化剧烈，应检查结构及参数是否合理，并进行更充分的优化。

c00jsw00

Dear all,
I have got the trouble of  "the vlimit error message" .
If your structures are DNA, RNA, and protein, you can minimize the initial structure.
If your structures are selfmade structures by antechamber, the two methods may be useful.
1. Removing the charge.......the run MD .....==> structure 2
2.Assign charge to structure 2 ...

Good luck

wang

msfeng

谢谢二位，充分优化后，问题基本解决