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TinkerTools / tinker

Tinker: Software Tools for Molecular Design
https://dasher.wustl.edu/tinker/
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"repulsionterm only" gives zero energy and forces for periodic systems #62

Closed JoshRackers closed 4 years ago

JoshRackers commented 4 years ago

I believe this is an issue with handling the multipoles, but I am not sure. If you add "multipoleterm" after the "repulsionterm only" line, the energy and forces are correct. Looking into it.

jayponder commented 4 years ago

Hi Josh, I don't see this issue with a periodic HIPPO water box using the current/latest code. REPULSIONTERM ONLY gives the right value from the ANALYZE program, and from TESTGRAD as well. Post or send the system where you are getting incorrect behavior.

JoshRackers commented 4 years ago

Here's a minimal system that reproduces the error:

  1. watersmall.xyz from examples
  2. water19.prm from params
  3. The following key file, watersmall.key: 
    
parameters        ./water19
verbose

a-axis 18.643

neighbor-list list-buffer 0.1

repulsionterm only



And run the command:
~/codes/Tinker/source/testgrad.x watersmall.xyz y n n 

Let me know if you are able to reproduce.
JoshRackers commented 4 years ago

Well, my Tinker wasn't that old. My clone was from October, I think. But you are correct. I pulled in the most recent changes to release, and the error no longer appears!