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insilichem / gaudi

GaudiMM: A modular optimization platform for molecular design
http://gaudi.readthedocs.io
GNU Lesser General Public License v3.0
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add: vdw_radii parameter #27

Closed josan82 closed 4 years ago

josan82 commented 4 years ago

A specific vdw_radius for a particular element can be set(instead of standard Chimera VdW table). It can be useful in particular cases together with a contacts objective. Example of use: [['Fe', 2.00], ['Cu', 2.16]]. Defaults to None

jaimergp commented 4 years ago

I'd suggest using a dict for this particular option. You would be able to save one for loop that way.

josan82 commented 4 years ago

Done in a new PR

De: Jaime Rodríguez-Guerra notifications@github.com Enviat el: divendres, 13 de desembre de 2019 11:09 Per a: insilichem/gaudi gaudi@noreply.github.com A/c: José Emilio Sánchez Aparicio JoseEmilio.Sanchez@uab.cat; State change state_change@noreply.github.com Tema: Re: [insilichem/gaudi] add: vdw_radii parameter (#27)

I'd suggest using a dict for this particular option. You would be able to save one for loop that way.

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