[gmx-users] Partial charges calculation

rose rahmani rose.rhmn93 at gmail.com
Thu May 17 12:36:26 CEST 2018


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.
The question is that, 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(.itp file) for MD simulations in GROMACS  using
amber99 ff.

Best regards

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