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AKEngels / CAST

Conformational Analysis and Search Tool
GNU Lesser General Public License v3.0
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Include a good optimizer that can be used with task 2DSCAN #38

Open S0S-90 opened 4 years ago

S0S-90 commented 4 years ago

At the moment 2DSCAN can be used with the Chemshell interface, the TRIC optimizer or the OPT++ optimizer. However the TRIC optimizer is very slow for big molecules like proteins and the OPT++ optimizer seems to have some bugs (the version used by CAST is hacked to enfore constraints by breaking the optimization). Also the the last update of this library is from 2007. So it might be a good idea to find and include a more up-to-date library that performs local optimizations and can handle non-linear constraints (like atom distances and so on).

The effort necessary to do this depends on the library. I guess the biggest problem is to find a suitable one.

JulianEr commented 4 years ago

Currently working on an improved TRIC-optimizer with better performance.