Dear Avogadro Developers,
I'm curious if any of these three features are currently under development
in some way?
Specifically the ability to:
1) generate a solvent box (mentioned as a long term goal on your wiki)
2) specify boundary conditions: particularly for the Molecular Dynamics
engine, but also for the minimizer (also mentioned on your wiki)
3) incrementally save out a file (say a sequentially numbered series of pdb
files) after x number of minimization steps (obviously this can be done
manually, but it would be nice if there were a way to automate it)
Avogadro already has a very powerful and versatile minimizer, these features
just seem (at least to me) like logical steps forward. I'm not sure how much
work would be required to realize them though.
Thanks.
Daniel Seeman
PhD Candidate
Chemistry Department
University of Massachusetts, Amherst
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