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Last active November 17, 2024 22:47
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LJ_tunning.md

Tweaking the LJ Potential:

Unless I misunderstood the problem, this tweaking of the LJ parameters will be a tractable optimization problem once we know these two constraints:

  1. How much more favorable we want the new V to be?
  2. Over which additional tail range we want the favorable part to persist?

This is because there are numerous possible solutions.

Examples changing addtional with on sigma given n & m:

  • In these examples, the new V is still favorable at r=8:
  • Is the favorable difference sufficient, say at r=5, and do we have a handle on which extra energy is needed?

Fig.1 - New V(n.m) without additional width on sigma:
Fig.1

Fig.2 - New V(n.m) wit 0.15 additional width on sigma.
Fig.2

Fig.3 - New V(n.m) wit 0.25 additional width on sigma.
Fig.3

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