[AMBER] Ligand and receptor separated when setting iwrap=1

From: Liu Denis <cndenis.gmail.com>
Date: Sun, 8 Apr 2012 22:39:10 +0800

Dear Amber friends,

I used iwrap=1 in a long MD run, it caused the ligand "jump" to the other
side of periodic box and separated from the receptor. The RMSD also jump
from 3 to 20.

How to "un-wrap" and put the ligand back to the receptor after MD
simulation?

Thanks!
                   Denis
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Apr 08 2012 - 08:00:04 PDT