AMBER Archive (2009)
Subject: [AMBER] Tutorial A1
From: Workalemhu Berhanu (wberhanu_at_mail.ucf.edu)
Date: Tue May 19 2009 - 18:05:15 CDT
I am training myself on charge derivation for non standard residues. I am doing Tutorial A1. I did not understand where the values in the stage 2 of the input files (floBF-resp.in, linker_resp.in) come from. Can anyone help me understand how these files are contracted (may be the charge calculation in Gaussian..)? How the first stage of these files should should be for organic molecules which are not directly going to be linked to the macromolecule but rather intercalated without a linker?
With best regards
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