Skip to content

Built new custom gaussian potential which is anisotropic#5395

Open
abhispace27 wants to merge 3 commits into
espressomd:pythonfrom
abhispace27:add-anisotropic-gaussian-interaction
Open

Built new custom gaussian potential which is anisotropic#5395
abhispace27 wants to merge 3 commits into
espressomd:pythonfrom
abhispace27:add-anisotropic-gaussian-interaction

Conversation

@abhispace27

Copy link
Copy Markdown

Fixes #

Description of changes:

  • Added a new anisotropic Gaussian non-bonded interaction.
  • The potential has independent width parameters in the x, y, and z directions:
    ( U = \epsilon \exp[-0.5(dx^2/\sigma_x^2 + dy^2/\sigma_y^2 + dz^2/\sigma_z^2)] )
  • Added C++ core implementation for energy and force calculation.
  • Added Python script-interface exposure through:
    system.non_bonded_inter[type1, type2].gaussian_aniso
  • Added documentation for the new interaction.
  • Added a simple two-particle test script to verify energy and force behavior.

Notes:

  • Positive eps gives a repulsive Gaussian interaction.
  • Negative eps gives an attractive Gaussian interaction.
  • The interaction uses sig_x, sig_y, sig_z, and cutoff as parameters.

Testing:

  • Built ESPResSo successfully with GAUSSIAN_ANISO enabled.
  • Ran a two-particle test comparing measured energy and forces against the analytical expression.
  • Verified both repulsive and attractive cases.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants