On 5/17/18 6:36 AM, rose rahmani wrote:
Hi,
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
number generator.
-Justin
--
==
Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.thelemkullab.com
==
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