AMBER Archive (2009)
Subject: [AMBER] PMEMD 10 overflow issues
From: ben rodriguez (bramber_at_live.com)
Im trying to figure out why I am getting overflow issues using pmemd 10, for both explicit simulations and GB. AMBER 10 was compiled using intel 11.084 and openmpi. From what I have read the overflow issues can be avoided using iwrap, but this doesnt make sense to me under GB( althought there is a cavity bound water in the simulation).
Does anyone has some insight here? Let me know if you need more info.