Residue Charges

From: Alex Saad-Falcon (alexsaadfalcon_at_gmail.com)
Date: Fri Mar 02 2018 - 08:35:30 CST

 In each frame of a .dcd file, the positions of all the atoms are
available. I would also like to know the formal charge each atom has.
Online, it is possible to find typical charges for residues under certain
conditions such as pH. However, it would be better to pull the charge of
each residue from NAMD somehow. Does anyone know how?

Thanks,

Alex

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