angle_style harmonic unit

Hi, thanks for the prompt response.

The literature is Computational and Theoretical Polymer Science 10 (2000) 323-333

This is my opinion that it might be a typo in the paper.

One thing you can do to confirm whether their parameters should have kcal/mol.deg2 or kcal/mol.rad2 is to run one of their equilibration simulations with the parameters that they provided for their system or very similar periodic system. You should be able to get similar values of a, b, c and alpha, beta, gamma (as reported in the paper), with only one of the two value sets with respect to harmonic angle equation.

Hope this helps.


Thanks for the feedback. Since I am still working on other energy terms, I will try the suggestion then.