AMBER Archive (2009)
Subject: Re: [AMBER] Minimization error on protonated system? Please help. Thanks!
From: David A. Case (case_at_biomaps.rutgers.edu)
On Thu, May 28, 2009, Haizhen Zhong wrote:
> I put a +1 charge H close to the carbonyl group
The details of exactly how you did this are important. I suspect that this
> VD= WAALS = 3516.8043 EEL = ************* HBOND
You should look at the structure of your system right before it blows up to
But the whole setup seems bizarre: what exactly are you trying to calculate?