[gmx-users] Calculation of the SAS

David van der Spoel spoel at xray.bmc.uu.se
Wed Mar 6 20:35:21 CET 2002

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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