AMBER Archive (2005)

Subject: Re: AMBER: GB with Langevin dynamics - solution

From: David A. Case (case_at_scripps.edu)
Date: Tue Apr 12 2005 - 11:56:34 CDT

On Mon, Apr 11, 2005, Peter Varnai wrote:
>
> First, thanks to David Case, Carlos Simmerling and Andreas Svrcek-Seiler
> for helping me to figure out what went wrong with the Langevin dynamics
> simulations with sander8.

I'd still like to know how many atoms were in the system you examined.
And, the explanation you give doesn't really say why setting nscm to its
default value of 1000 was not enough.

...thanks!...dac

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