AMBER Archive (2004)

Subject: Re: AMBER: DEBUG and GB

From: David A. Case (case_at_scripps.edu)
Date: Thu May 20 2004 - 13:34:38 CDT

On Tue, May 18, 2004, Jones, Garth A wrote:
>
> I am trying to use the DEBUG option in Generalised Born MD simulation
> and getting nonsensical energies and forces.

I can confirm that the debug feature fails with GB calculations. We will
look into this. It was coded by the the same person who worked on PME
(Tom Darden) with that in mind, and something is probably not getting
correctly initialized with GB.

Thanks for the report...regards...dac

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