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Malcolm Regan

How can I use the velocity restart file in the nanohub implementation of ReaxFF ?

Is there anyway to use the velocity restart file in this implementation? How is it done?
Thank you.

  1. ReaxFF
  2. tool:reaxff597a

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    Adri van Duin

    I have to admit - I am not sure if this is possible with the nanohub ReaxFF implementation. You could try to copy the restart file (probably called moldyn.vel) to 'vels' in your running directory and see if the nanohub implementation recognizes this as a restart file - this is how the standalone ReaxFF program, upon which the nanohub version was based, is set up. There is, however, a good chance that this may not work and that restarts are not possible in the nanohub ReaxFF implementation.

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