[AMBER] Running Steered MD Simulations using GPU

From: Souvik Dey <sdey8.uic.edu>
Date: Wed, 1 Apr 2020 10:48:18 -0500

Dear Amber Users,

I am trying to mimic a single molecule pulling experiments using MD
simulations, and thus thinking to do steered MD simulations.

I found some descriptions about it in the section 21.7 in the Amber manual.
However, what I am now concerned is whether I can use GPU for such
calculations, since it would take a long time to do these hundreds of
nanoseconds long Steered MD simulations in sander.

If anyone had done such calculations in AMBER, please let me know. I would
greatly benefit from your suggestions.

Thanks in advance.

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Received on Wed Apr 01 2020 - 09:00:02 PDT
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