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Hello!
I am trying to study a [BMIM+][BF4-] and acetonitrile system via MD simulations with your Cl&Pol force field. However, I had some issues with scaling the Lennard-Jones interaction parameters…
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In discussing the computation of hydration free energies with @davidlmobley, it appears that it would be useful to generalize [`Modeller.addSolvent()`](https://github.com/pandegroup/openmm/blob/master…
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**Description**
This is not really a need (to me), mostly something I came across whilst debugging some packmol stuff.
The `to_openmm_simulation` method doesn't allow you to apply HMR, or set th…
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Sorry for the long explanation - the actual issue here is incredibly pointed and I want to make sure I'm highlighting only it.
OpenFE's docstring of the padding option in solvation settings is:
…
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This will replace the old `systembuilder.py` to enable things such as FFXML, Smirks, and other features.
This is a broad topic and multiple other issues will spawn from it, but this is the general…
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Hello!
I would like to parametrize a system of small molecules that I constructed using PackMol. I generated my Molecule objects from SMILES according to the tutorial. I then used PackMol to genera…
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**Description**
Please describe the behavior you would like added to Interchange.
Dear Dev team,
Currently, the packmol features within Interchange or Evaluator enable the solvation and random …
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Definitely not a big issue, mostly opening it because @mattwthompson told me to raise these issues 😅
**Description**
Passing an uncharged Molecule through `charge_from_molecule` leads to a Type…
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I was having frequent crashes on Mac (change view type, especially) with 1.1.0 running on MacOS 10.9/Mavericks, most of which were resolved upon switching to nightly builds.
However on the current/l…
cryos updated
8 years ago
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Hello everyone,
is it possible to change the atomic charges on the fly (or is there an easy way to do it)?