Hi everybody,
I need to know what kind of charges are to one printed by the command:
cpinutil.py --describe AS4
I have the feeling that they are the one for "implicit solvent simulations,
i.e. where the aspartates and glutamates atomic radius are not modified.
Do you know how to get the information of the charges in different
protonation states in this last case (let's say "explicit solvent
simulations")?
Thank you in advance for your help!
Elisa
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Received on Mon Sep 12 2016 - 08:00:02 PDT
