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
charged hydrogen is coming very close (or gets directly on top of) some
negatively charged atom, so that the EEl blows up:
> VD= WAALS = 3516.8043 EEL = ************* HBOND
You should look at the structure of your system right before it blows up to
see if something like this is happening.
But the whole setup seems bizarre: what exactly are you trying to calculate?
TI was designed to compute differences between real chemical states. What is
the purpose of adding a "point charge H" somewhere? What are the force field
parameters of this "H"?
...dac
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Received on Fri May 29 2009 - 01:10:19 PDT
