[AMBER] Implementation of g-xTB within AMBER24

From: Kriti Shukla via AMBER <amber.ambermd.org>
Date: Wed, 14 Oct 2026 18:37:07 +0530

Hi everyone,

I am performing QM/MM molecular dynamics simulations using GFN2-xTB with
AMBER24 through an existing xTB patch.

I would like to explore g-xTB for QM/MM MD simulations as well. Has anyone
successfully interfaced g-xTB with AMBER24? Can the existing xTB patch be
modified to support it, or would a separate interface or alternative
implementation be required?

I would appreciate any suggestions, relevant references, or implementation
details.

Thanks in advance! 

-- 
Kriti Shukla
Research Scholar
Department of Chemistry
Indian Institute of Technology, Kharagpur
India. 721302
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Received on Wed Oct 14 2026 - 06:30:02 PDT
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