AMBER Archive (2008)

Subject: Re: AMBER: Leap atoms CL and OXT do not have a type

From: Bill Ross (
Date: Tue Sep 30 2008 - 13:11:12 CDT

> may I ask if X-ray diffraction
> data for the complexed chloride ion could help. I have such data at 2A
> resolution quality.

It seems like it could be interesting, though to compare with measurements
of a trajectory you would ideally need to replicate the crystalline condition,
which is not how Amber is normally used. I am not the best qualified to
comment on the extent of the usefulness.

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