[gmx-developers] SAS or SES algorithm in GROMACS

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Jan 23 16:53:43 CET 2007

Hi Martin,

g_sas can generate the connely surface. You can run through the code
for the routines you need.



On 1/23/07, Martin Höfling <martin.hoefling at gmx.de> wrote:
> Hi there,
> is there an algorithm in gromacs or one of the tools, that calculates
> molecular surfaces?
> I need the surface as dots (eg through triangulation) with sf normals. I used
> msms but due to stability issues and closed source i am looking for
> alternative code.
> Cheers
>         Martin
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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