Re: [AMBER] Constant PH simulations for non-proteins and nonstandard residues

From: Kolattukudy P. Santo <santotheophys.gmail.com>
Date: Tue, 3 Sep 2019 16:08:05 -0400

Thank you Vinícius , found it
Santo

On Fri, 30 Aug 2019 at 14:04, Cruzeiro,Vinicius Wilian D <vwcruzeiro.ufl.edu>
wrote:

> Hello Santo,
>
> Yes, it is possible to run constant pH MD for non-standard residues. I
> suggest you to take a look at section 22.5 of the Amber 2019 manual that
> talks specifically about that.
>
> I hope this helps,
> All the best,
>
>
> Vinícius Wilian D. Cruzeiro
>
> PhD Candidate
> Department of Chemistry, Physical Chemistry Division
> University of Florida, United States
>
> Voice: +1(352)846-1633
>
> ________________________________
> From: Kolattukudy P. Santo <santotheophys.gmail.com>
> Sent: Friday, August 30, 2019 12:00 PM
> To: AMBER Mailing List <amber.ambermd.org>
> Subject: [AMBER] Constant PH simulations for non-proteins and nonstandard
> residues
>
> Hi
> I want to run simulations with ph changes. I see that it is possible for
> proteins from AMBER advanced Tutorials. Is possible to run it for any
> nonstandard molecules in solution?
>
> Santo
>
> --
> *Dr. K. P. Santo*
> *Post doctoral Associate *
> *Department of Chemical and Biochemical Engineering*
> *Rutgers, The State University of New Jersey*
> *New Brunswick, New jersey*
> *USA*
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-- 
*Dr. K. P.  Santo*
*Post doctoral Associate *
*Department of Chemical and Biochemical Engineering*
*Rutgers, The State University of New Jersey*
*New Brunswick, New jersey*
*USA*
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Received on Tue Sep 03 2019 - 13:30:02 PDT