Dear all,
I want to parametrize the HPO4²⁻ ion. The ion is bound to a polarizing active site.
My questions area:
*
Is it recommendable to parametrize it using am1bcc charges and gaff2 ?
*
or used am1bcc charges and modify the atom type to include the vdW radii (
https://pubs-acs-org.ez106.periodicos.capes.gov.br/doi/10.1021/ct300613v)?
*
or due to be highly charged, is better to calculate the RESP charges?
Thank you in advance
Gabriel
---
Gabriel Ernesto Jara, PhD
Specialist in Scientific Computation - JR.
Brazilian Biosciences National Laboratory - LNBio
Brazilian Center for Research in Energy and Materials - CNPEM
10,000 Giuseppe Maximo Scolfaro St.
Campinas, SP - Brazil 13083-100
Phone: +55 19 3512-1255
lnbio.cnpem.br/en
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Received on Fri Feb 07 2025 - 09:00:02 PST
