VMD-L Mailing List

From: sunyeping (sunyeping_at_aliyun.com)
Date: Sun Jan 08 2017 - 07:44:14 CST

Dear all,
In namd simulation, the segments of my protein may spilt apart from each other. For some trajectories I can use "pbc unwrap -all" to make the chain jump back and the whole protein molecule become intact again. However, for some other trajectories the  "pbc unwrap -all" doesn't change anything and the protein kept broken. Do you have the same experience and how to solve the problem? Thank you in advance!
Best regards.
Yeping Sun