[gmx-users] Implicit solvent

[David van der Spoel]

On Wed, 27 Feb 2002, Erik Lindahl wrote:

>This is actually quite complicated if you want to do it accurately. The
>problem is that you need the surface derivative, but this entity has
>discontinuities when two atom spheres collide or separate. This is partly the
>reason why a lot of people have experienced random crashes with implicit
>solvent models.
Actually there was a J Comp Chem article about a couple of years ago. Have
you looked into this?

Approximate atomic surfaces from linear combinations of pairwise overlaps
(LCPO)
Weiser J, Shenkin PS, Still WC
JOURNAL OF COMPUTATIONAL CHEMISTRY
20 (2): 217-230 JAN 30 1999

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
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