[gmx-users] Partial charges calculation
jalemkul at vt.edu
Thu May 17 14:13:48 CEST 2018
On 5/17/18 6:36 AM, rose rahmani wrote:
> 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.
Force field parameters must be derived in the same way. That means using
the same QM model chemistry and any other applicable settings. Force
fields have to be balanced; if they're not, all you've got is a random
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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