Thank You Very much for your suggestion.
with regards
R. A. Jeyaram
Research Scholar
School of Advanced Sciences
Vellore Institute of Technology
India
________________________________
From: Stephan Schott <schottve.hhu.de>
Sent: Tuesday, June 11, 2019 10:02:52 PM
To: AMBER Mailing List
Subject: Re: [AMBER] Atom type for fluorine atom in glycam force field -reg.
Oh, I missed the glycam part ^_^; , sorry for that. As far as I know, there
are no fluor params in GLYCAM publicly available. As David mentioned, you
could write them directly, but as an idea and if you would like to
experiment, you could make your carbohydrate in the GLYCAM builder, do a
RESP fit on the fluorinated molecule, and in leap use their atom types and
match the fluor to parameters in gaff2, matching the corresponding missing
bonded parameters. Probably they can suggest something better though.
Hope it helps,
El mar., 11 jun. 2019 a las 17:35, David Case (<david.case.rutgers.edu>)
escribió:
> On Tue, Jun 11, 2019, Jeyaram R A wrote:
> >
> > I want to generate the parameter file for fluorine substituted
> > sialic acid at any hydroxyls like O2, O4, O7, O8 and O9 positions
> > by using glycam force field.
>
> Please be patient: Lachele follows carbohydrate questions on this list.
> But it might also be good to ask your question on the GLYCAM web site.
>
> ....dac
>
>
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>
--
Stephan Schott Verdugo
Biochemist
Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharm. und Med. Chemie
Universitaetsstr. 1
40225 Duesseldorf
Germany
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Received on Tue Jun 11 2019 - 22:00:02 PDT
