[gmx-users] Implicit solvent

David van der Spoel spoel at xray.bmc.uu.se
Wed Feb 27 19:59:31 CET 2002

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
Weiser J, Shenkin PS, Still WC
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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list