Hi,
are you asking if this is possible or if it is scientifically correct/a
good idea? Turbomole ESP data is probably equally useful to fit partial
charge to as sqm or Gaussian ESPs, but I dont think the Amber tools will do
the fitting for you. If you create atomic partial charges from Turbomole in
a common fileformat such as mol2 somehow, you can use them to parameterize
a molecule in Amber. For example antechamber allows you to read in your
gaff parameterized molecule and take partial charges only from a second
input file with the -a, -fa and -ao commandline arguments.
Kind Regards,
Thomas
On Mon, Oct 9, 2023 at 12:48 PM K A SIVASANKER via AMBER <amber.ambermd.org>
wrote:
> **Warning** The sender address (K A SIVASANKER via AMBER ) can not be
> verified, sender email address could be spoofed. Please take care to
> proceed.
> Dear friends,
> Can we use Turbomole electrostatic potential data for GAFF force field in
> AMBER just like Gaussian calculation at HF/6-311G with pop=mk and iop
> calculation (basically we applied MEP) ?
>
> Regards,
>
> Sivasanker K A
> NCL ID-12183
> c/o Dr. Kumar Vanka
> Physical & Material Chemistry
> CSIR NCL Pune
>
>
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>
--
*Dr. Thomas Steinbrecher*
Principal Scientist CADD
Roche Pharma Research and Early Development
Roche Innovation Center Basel
F. Hoffmann-La Roche Ltd
Bldg. 092/3.92
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4070 Basel
Switzerland
Phone +41 61 682 1319
mailto: thomas.steinbrecher.roche.com
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Received on Mon Oct 09 2023 - 05:30:02 PDT
