Re: AMBER: errors in mm_pbsa.in in AMBER 8 mannul ?

From: David A. Case <case.scripps.edu>
Date: Tue, 4 Apr 2006 15:11:51 -0700

On Tue, Apr 04, 2006, tonglei wrote:
>
> I have a question about the mmpbsa input files in the examples.
>
> I think the SURFTEN should be 0.005kcal mol-1 _2, but
> here it is 0.0072 (MGB)

You have to adjust the items in bold face in the example to the values you
want. No surface-dependent term really captures well non-polar solvation,
but to be consistent with proposed values in the literature, surften = 0.005
would go with igb=2.

...hope this helps...dac

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Received on Wed Apr 05 2006 - 06:07:08 PDT
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