From: Maximilian Ebert (m.ebert_at_umontreal.ca)
Date: Fri May 03 2013 - 20:49:33 CDT

Hi there,

I am trying the ABF tutorials and even though I follow the protocol already in the first window water molecules are leaving the 30x30x30 water box and entering the extra 30 angström being there to simulate the gas phase. Does anybody know what I am doing wrong? I follow http://www.ks.uiuc.edu/Training/Tutorials/namd/ABF/tutorial-abf.pdf

Thank you very much,

Max