A Primer on Molecular Dynamics

Re:A Primer on Molecular Dynamics by abhishaike on Tuesday June 10, 2025 @12:56PM (#44238984)

Author here, I wish I added a section on coarse graining as well :) hope you write a post about it!

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Re:A Primer on Molecular Dynamics by fentonc on Tuesday June 10, 2025 @01:01PM (#44239023)

Fun article! I was one of the architects on Anton 2 and Anton 3 at DESRES.

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Re:A Primer on Molecular Dynamics by max_ on Tuesday June 10, 2025 @02:23PM (#44239748)

Hi,

Do you have any resources that you recommend on coarse graining?

I am really interested in the topic.

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Re:A Primer on Molecular Dynamics by frgoe on Tuesday June 10, 2025 @03:58PM (#44240792)

I am currently working on CG potentials. Can really recommend the basics from Gregory A. Voth.

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Re:A Primer on Molecular Dynamics by siver_john on Wednesday June 11, 2025 @09:56AM (#44247683)

Depends on how deep you want to go. The pioneering work in this field is the "The multiscale coarse-graining method." series of papers kicked off by Noid. Who is still a person to pay attention to in this field.

I also believe the work of Frank Noe is someone to watch for in the ML potential space for proteins.

I'm also always happy to talk about CG.

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Re:A Primer on Molecular Dynamics by max_ on Wednesday June 11, 2025 @10:48AM (#44248227)

How do I get in touch?

My email OTOH is in my bio.

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Re:A Primer on Molecular Dynamics by siver_john on Wednesday June 11, 2025 @11:35AM (#44248758)

Sent an email =)

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