[ase-users] Solvation in ASE

Reza Behjatmanesh-Ardakani reza.b.m.a at gmail.com
Sat Nov 30 18:00:52 CET 2019


Dear Developers,
Is there possible to use ASE to compute solvation free energy or optimize a
molecule in a solution by implicit models such as continuum ones (PCM,
CPCM, ...) or others?
Thanks
Reza
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