Water molecules inside protein?

From: hl332_at_drexel.edu
Date: Tue Jun 05 2007 - 10:23:13 CDT

Hi All,
   I have been doing an NVE run of my protein with periodic boundary conditions and my protein slowly moves during run, goes out and wrapped to another side of box. ALl that is fine. I want to track the water molecules in the center of protein during all frames. I dont know how to tack them when protein itself is moving and wrapped too. I am not sure doing unwrapping only protein or all system can help anyhow? ANy help from experienced users will do great.

Harish Vashisth (Ph.D Candidate)
CAT-361,Chemical & Biological Engg.
Drexel University, Philadelphia, PA
office: 215-895-5823

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