From: Aurum Bai (javacfish_at_yahoo.com.cn)
Date: Wed May 19 2010 - 21:06:38 CDT
I use namd to simulate the protein and ligand for long time. Then I found the ligand vanish at the boundary of cell box, while appear another boundary, but the protein not. The problem is normal, because I use the "Periodic Boundary Conditions".
But It brings some problem to calculate the rmsd and binding energy and so on, because the coordnates of ligand had been changed.
How do I deal with this problem, and calculate the rmsd correctly?
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:09 CST