On Fri, Oct 23, 2020, MYRIAN TORRES RICO wrote:
>
>I want to calculate the potential surface of my protein, for this I
>need the charges of all the amino acids in the pdb, but they don't
>come ... how could I calculate them, with RESP?
If you want the partial charges on each atom, look in this folder:
$AMBERHOME/dat/leap/lib, and choose the force field you want. For
the ff14SB and ff19SB force fields, look in amino12.lib for most
residues, aminont12.lib for N-terminal residues and aminoct12.lib for
C-terminal residues.
You could also check out the Cornell et al paper, which shows them in a
visual format. This is reference 30 in the Amber 2020 Reference Manual.
....dac
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Received on Fri Oct 23 2020 - 06:00:07 PDT
