[phenixbb] Energy minimization and explicit solvent model

Andre LB Ambrosio andre at ifsc.usp.br
Wed Jun 24 12:08:10 PDT 2020

Dear colleagues,

could you please suggest a computational tool to perform energy
minimization of a crystal structure under explicit solvent conditions (i.e,
types and concentrations of ions, pH)?

I want to observe the solvent effects on the conformational space around a
starting model, all-atom, while preserving its geometry (I guess it can be
better expressed as relaxation).

Thank you in advance.

Andre LB Ambrosio
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