Re: Replica run of Constant pH MD

From: Brian Radak (
Date: Tue Sep 28 2021 - 20:12:06 CDT

I've never seen this implemented in NAMD yet, so you'd have to share more
details. Do you have a script? You might also need to modify the underlying
code to get the extra information you want.


On Tue, Sep 28, 2021, 11:16 AM Diship Srivastava <>

> Hi,
> I have some doubt regarding the replica run of constant pH MD. While
> running the replica run does an exchange between two systems with pH closer
> to each other occur similar to replica exchange method? If yes, when does
> this exchange occur and how can one track the systems to make sure that the
> proper pH sampling is done?
> Thanks in advance
> --
> Diship Srivastava
> Department of Chemistry
> IIT(ISM) - Dhanbad
> India

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