[gmx-users] problem with using pdb2gmx on a single amino acid

Joe Joe ilchorny at gmail.com
Fri Mar 12 18:31:42 CET 2010

I think there is a tdb problem when using pdb2gmx on a single amino acid.
The tdb databases replaces the CA with different charges depending on
whether its a c or n termini. When its a single amino acid you get the c
terminal charge and thus the overall charge is incorrect. Am I missing


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