Re: [AMBER] Constant pH MD + HMR

From: Marcos Serrou do Amaral <marcossamaral.gmail.com>
Date: Tue, 30 Jul 2019 13:04:40 -0400

Hi Nick!

My guess is that you need to obtained delta_G_ref for all titrable
residues. You need to run simulations for each titratable residue in water
using HMR.
I am not sure if it could work or not.
All these parameters are set for "no-HMR" CpH simulations at 300 K.

Kind regards,

---
Marcos S.A.
On Tue, Jul 9, 2019 at 7:41 AM Nikolay N. Kuzmich <nnkuzmich.gmail.com>
wrote:
> Hello Amber users,
>
> is it possible to employ hydrogen mass repartititioning scheme
> during the constant pH simulations?
>
> Kind regards,
> Nick
>
> Nikolay Kuzmich
> Department of Drug Safety,
> Research Institute of Influenza,
> WHO National Influenza Centre of Russia,
> 15/17 Professor Popov St.,
> Saint-Petersburg
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Received on Tue Jul 30 2019 - 10:30:02 PDT