Parashara Shamaprasad
Parashara Shamaprasad
I'm pretty sure [CHARMM only uses harmonic impropers](http://www.ks.uiuc.edu/Training/Tutorials/namd/namd-tutorial-unix-html/node25.html). AMBER is the one that uses [periodic functional forms for both impropers and proper dihedrals](https://lammps.sandia.gov/threads/msg54486.html). I couldn't find any good documentation though,...
Thanks for pointing me in the right direction, @ahy3nz and @vyasr. Although it's probably not a short-term goal, It would be great to be able to use multiprocessing in the...
https://dev.azure.com/mosdef/mosdef/_build/results?buildId=904&view=logs&j=4bf9966a-0fce-5a84-b727-895eba4ceb25&t=66f48dc0-c1a0-5fef-b591-5ee2094f41e1 Just looking at the diffs in the two files one of them has `-0.000000` and the other has `0.000000`, which could be cause by floating point error somewhere (?)...
This is sort of relevant and kind of interesting https://stackoverflow.com/questions/4083401/negative-zero-in-python
To add to this, we could add testing the mbuild examples (https://github.com/mosdef-hub/mbuild-examples) as a status check for PRs.
Ideally all of this information (like the xml file location and version) will be stored in the forcefield class, so we don't have to do any globbing. I think this...
So in the case that the `ParamUnitsDef` is a dimension, we should check this dict first: https://github.com/mosdef-hub/gmso/blob/master/gmso/utils/ff_utils.py#L105 Otherwise, the `ParamUnitsDef` should be parsed by Unyt as it is now.
See also: #361, #374
I think we could do something like this: ```python3 >>> import sympy >>> eq1 = sympy.sympify("k*(r-r_eq)**2") >>> eq2 = sympy.sympify("0.5*k*(r-r_eq)**2") >>> eq3 = sympy.sympify("k*(r-r_eq)") >>> eq1 / eq2 2.00000000000000 >>>...
Another related question: How can we compare potentials with the same expression, but with different variable names? Like if someone use `K` or `ks` instead of `k` for a force...