you could also look in the email archive on the amber web page - there have
been several discussions of arsenic parameters that could be helpful to you.
On Tue, Nov 15, 2022 at 9:53 PM Matthew Guberman-Pfeffer via AMBER <
amber.ambermd.org> wrote:
> S-(dimethylarsenic)cysteine is a non-standard (not “non-specific”) amino
> acid. Your choice is to either find parameters in the literature or to
> develop parameters yourself. Googling "AMBER, parameterize non-standard
> residue” returns some great references for a starting place.
>
> I hope that helps.
>
> Best,
> Matthew
>
>
> > On Nov 15, 2022, at 7:07 PM, Jelena Tosovic via AMBER <amber.ambermd.org>
> wrote:
> >
> > *Message sent from a system outside of UConn.*
> >
> >
> > Hello,
> >
> > I would like to run MD simulation for the protein system which
> > consists non-specific residue CAS (S-(DIMETHYLARSENIC)CYSTEINE). tLeap
> > doesn't recognise this amino acid residue.Where can I find the
> designation
> > for CAS amino acid which tLeap will recognize?
> >
> > Best regards,
> > Jelena
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Received on Wed Nov 16 2022 - 07:30:02 PST
