[AMBER] Constant pH replica exchange

From: Dulal Mondal via AMBER <amber.ambermd.org>
Date: Wed, 28 Feb 2024 13:50:35 +0530

Dear Experts,

I followed the tutorial http://jswails.wikidot.com/ph-remd constant ph
remd. I create different replicas from pH 4.5 to 10.0 with 0.5 pH gap. But
there is no hamiltonian part.
On the other hand J Phys Chem B. 2012 Aug 2; 116(30): 10.1021/jp303385x.
<https://www.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&retmode=ref&cmd=prlinks&id=22694266>,
they do combination of constant ph and hamiltonian remd. Is it 2D remd?

In the amber manual (amber 18) page no. 442.
HAMILTONIAN
Hamiltonian Replica Exchange with different mdins
0.0000
0.3333
0.6667
1.0000
I do not understand the value it corresponds to. 
-- 
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Wed Feb 28 2024 - 00:30:02 PST
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