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- [ ] I believe this to be a bug with LigParGen
- [x] This is a feature request
## Issue Information
Create BOSS2AMBER feature for server
## Expected Behavior
## Actual Behavior
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This might be pushing openmm too far out of the biophysical world and into the interfacial/materials world. I have a system in which I want some non-bonded interactions between bonded pairs to be *inc…
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Problem is with respect to the force field parameters of the lipid bilayer: dppc (Dipalmitoylphosphatidylcholine) molecule.
- [ ] I believe this to be a bug with LigParGen
## Issue Information
…
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- [x] I believe this to be a bug with LigParGen
- [ ] This is a feature request
I am having some issues with LigParGen being able to read in mol files for a molecule I am trying to parameteri…
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I am trying to create a data matrix with labels as instructed in the latest version of the "ropls: PCA, PLS(-DA) and OPLS(-DA) for multivariate analysis and feature selection of omics data", which use…
ghost updated
7 years ago
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Hi,
thanks a lot for the topologies, your work has been very useful for me.
I have a question about the improper dihedrals of the bmim cation. In the prof. Padua github page I've seen that they are:…
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I am trying to simulate Aniline in water. Minimisation in water goes well. **But right in the first step of simulation solute moves away from the center and goes to the corner**. Am I missing any opti…
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Ok, similar to issue #9 This file name does not describe what the script does. I would expect this script to compare the FF's, but this does minimization for some of the force fields. I'm not sure wha…
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Hello,
I have been using OpenMM to simulate pure organic liquids and get strange results whereby the volume and density of the simulation do not vary. This seems to happen when I call the OPLS geom…
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I'm trying to figure out why impropers are defined around the third atom from ```getTorsionParameters```
In [this](https://github.com/ParmEd/ParmEd/blob/master/parmed/openmm/topsystem.py#L269) chun…