AMBER Archive (2009)
Subject: [AMBER] Questions on targeted MD with explicit solvent
From: Hu, Shaowen (JSC-SK)[Universities Space Research Association USRA]. (shaowen.hu-1_at_nasa.gov)
Dear Amber users,
I am doing some tests on the targeted MD and have some questions with explicit solvent:
1. Does the system need to have a periodic boundary or just a water shell without replicate neighbors?
Thank you in advance,
Shaowen Hu, Ph.D.