[AMBER-Developers] gpu_update_box

From: Scott Le Grand <varelse2005.gmail.com>
Date: Thu, 17 Mar 2022 13:14:48 -0700

So, I *think* this routine is buggy...

It takes the same arguments as gpu_pressure_scale, but it doesn't
recalculate a, b, or c from the new unit cell like gpu_pressure_scale does.
Tell me why this isn't a raging bug?
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Received on Thu Mar 17 2022 - 13:30:02 PDT
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