[AMBER] DFT method for calculating amino acids partial charges in AMBER99

From: roja rahmani <roja.rhmn.gmail.com>
Date: Thu, 17 May 2018 14:40:43 +0430


I want to calculate partial charges for nanotube capped with amino acid. I
use DFT calculation when it is just nano tube with out any amino acid. As
far as i know the amino acid partial charges for AA in amber99 are
calculated by
HF/6-31G* RESP calculation.
If i use DFT calculation for optimizing and calculating partial charges for
nanotube- amino acid system, would amino acid partial charges be wrong or
overstimated? I want to use this structures an an input for MD simulations
in GROMACS using amber99 ff.

Best regards
AMBER mailing list
Received on Thu May 17 2018 - 03:30:02 PDT
Custom Search