Hello Thomas,
Thank you for your response. Previously, for TiO2, I found a paper
https://pubs.acs.org/doi/full/10.1021/acs.jpcc.5b02669 in which the VDW
and partial charges for Ti and O atom types were shown that could be used
with the Amber force field.
As like for TiO2, someone may have previously obtained the VDW parameters
and partial charges for ZrO2. I preliminarily understand how to build the
topology and coordinate files for ZrO2. However, it is not clear how to
calculate the VDW parameters for Zr and O atom types in ZrO2 that might be
used with GAFF. If possible, someone might suggest a way to calculate these
VDW parameters or a previous study in which these parameters were evaluated.
Best regards,
Victor
ср, 10 янв. 2024 г. в 18:28, Steinbrecher, Thomas <
thomas.steinbrecher.roche.com>:
> Hi Victor,
>
> possible to simulate yes, but I am quite certain no useable parameters
> will be available, you would have to build your own ZrO2 model and that
> sounds like a difficult thing to get right in molecular dynamics.
>
> Kind Regards,
>
> Thomas
>
> On Wed, Jan 10, 2024 at 4:06 PM Victor Nazarychev via AMBER <
> amber.ambermd.org> wrote:
>
>> **Warning** The sender address (Victor Nazarychev via AMBER ) can not be
>> verified, sender email address could be spoofed. Please take care to
>> proceed.
>> Dear Amber's users,
>>
>> Is it possible to simulate the interaction of the biopolymers
>> parametrized
>> in the GAFF force field with the surface of ZrO2?
>>
>> Maybe some parametrization of the VDW of partial charge interactions for
>> ZrO2 exists for the Amber force field family?
>>
>>
>> Best regards,
>>
>> Victor
>> _______________________________________________
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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
> Grenzacherstrasse 124
> 4070 Basel
> Switzerland
>
> Phone +41 61 682 1319
> mailto: thomas.steinbrecher.roche.com
>
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Received on Wed Jan 10 2024 - 11:30:03 PST
