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TinkerTools / tinker-hp

Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
http://tinker-hp.org/
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Installation and Example #11

Closed moradza closed 1 year ago

moradza commented 1 year ago

Do you have installation guide of tinker-hp and tutorial with ani models?

louislagardere commented 1 year ago

Hi, the code is already available in the Deep-HP branch (in the GPU directory) and we are preparing a tutorial with guidelines on how to install everything and a few examples, especially with ANI models. It will be available in a couple of weeks.

louislagardere commented 1 year ago

The paper is now accepted in Chemical Science: https://pubs.rsc.org/en/content/articlepdf/2023/sc/d2sc04815a and you can find guidelines on how to install everything with examples: https://github.com/TinkerTools/tinker-hp/blob/master/GPU/Deep-HP.md