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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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Including a patch for SAVE-FORCE command for the dynamic executable for Tinker-HP v1.2 #8

Closed ovr4 closed 2 years ago

ovr4 commented 2 years ago

Hello,

I was wondering if you would be able to include a patch to the current dynamic executable that would allow the save-force command (which generates .frc files) to also write the forces for the inactive atoms in simulations. Currently, the save force command displays the forces for inactive atoms as 0 i.e. 0 0 0 in x y z. But I would like the command to also report the non-zero forces acting on these inactive atoms due to their interaction with the other active atoms in the simulation. Please let me know if this would be an easy patch to include for tinker-hp v1.2 in its current form.

louislagardere commented 2 years ago

Hi, This was quite straightforward: the forces were deduced from the accelerations hence no force for inactive atoms but now there are directly printed so you will see valus even if they are not applied for integration.