Re: [Cdk-devel] Molecular Dynamics and Energy Minimization Module

[Christoph S. <c.s...@un...>]

> Next, why does CDK need this? Not to compete with GROMACS, CHARMM etc. 

Absolutely not.
For me the major driving force is

a) to learn how that Force Fields/MD work in detail
b) to give CDK a module for generating reasonable 3D geometries quickly

With respect to a) I have learned during the recent student project here 
at CUBIC how many pretty basic things about Force Fields I do *not* know :-)

Cheers,

Chris

-- 
Dr. rer. nat. habil. Christoph Steinbeck (c.s...@un...)
Groupleader Junior Research Group for Applied Bioinformatics
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
Zülpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7426   Fax: +49 (0) 221-470-7786

What is man but that lofty spirit - that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..