Dear all,
Greetings
I have a protein-ligand system. For the ligand, i calculated the RESP
charges using the Pyred server. Then i prepared my files for simulation.
when I developed the ligand prmtop, amber gave a warning of 0.1239
unperturbed charge. How do i neutralise this?
For my receptor I know has a charge of +5 and that can be neutralised.
I checked the mailing list but there is no defined answer. I know I have
neutralise the charge but how to calculate.
I would be grateful for the help
Thank you
Regards
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Received on Sun Jan 31 2021 - 05:30:03 PST
