AMBER Archive (2003)

Subject: Re: AMBER: surface code in Amber

From: Alexey Onufriev (onufriev_at_scripps.edu)
Date: Fri Oct 10 2003 - 18:25:45 CDT

Hi, John.

Yes, by setting gbsa=1, amber will compute (approximate)
solvent-accessible area [A^2] using LCPO method.

The resuly will be multiplied by SURFTEN (default 0.005 kcal/mol/A^2) and
output as, I believe, SURF in the energy breakdown.

                                        Hope that helps,

                                                Alexey

On Sun, 5 Oct 2003, John Lee wrote:

> Hi amber,
>
> Is there any surface code in Amber that generate VDW surface or
> molecular or solvent-excluded surface? If not where I can find the
> code, better in Fortran.
>
> --
> Best regards,
> John
>
>
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