[gmx-users] Calculation of the SAS

[David van der Spoel]

On Wed, 6 Mar 2002, Andrea Hombrecher wrote:

>Dear users,
>
>the SAS of small molecules seems to be too small to be calculated with g_sas.
>For some frames, the calculated SAS value is zero. With increasing "-ndots" I
>managed to reduce the number of zero values. Repeating the simulation with
>double precision gave no further improvement.
>Is there any possibility to get accurate values for the SAS of small molecules?
Can you send me a pdb file that gives "wrong values"?
Did you check both the hydrophobic and hydrophilic SAS (all in the
area.xvg file)?

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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