[AMBER] HMR with protein-ligand system

From: Alessio Atzori <alessioatzori25.gmail.com>
Date: Thu, 5 May 2016 09:36:26 +0200

Dear Amber users,

I’d like to set-up my explicitly solvated protein-ligand system using hydrogen mass repartitioning (HMR) in order to adopt a 4fs timestep. While this approach seems validated with protein/peptide systems I wasn’t able to find any examples regarding a protein-ligand systems cases in literature.

Can anyone give me some opinions/validations on this approach for my system?
Thank you in advance for your reply.

Best Regards

Alessio Atzori, PhD 
Postdoctoral Researcher at Department of Physics, University of Cagliari,
Cittadella Universitaria S.P. Monserrato-Sestu Km 0.700
09042 MONSERRATO (CA), Italy

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Received on Thu May 05 2016 - 01:00:03 PDT
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