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We've made a lot of improvements in how we handle errors on reading input files, but we still need to get better. This simulation returns an error:
`Reading from CHARMM-Style parameter file: …
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Would it be possible to share some snapshots of the MD carried out on protein M in the presence of a membrane?
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Hi,
Is it possible to read the charge, sigma and epsilon values of atoms of a molecule (e.g. benzene) from the str file ([toppar_drude_master_protein_2019g.zip](https://github.com/openmm/openmm/fil…
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Hi,
I ran a lipid bilayer simulation for 500 ns and when I am trying to calculate order parameter for POPC for a trajectory beginning from the simulation it runs fine. But I want to consider the las…
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Hi.
I'm trying to find optimized structure for hexose complexes, but CHARMM forcefield was not appropriate.
That's why I'm trying to use glycam forcefield for my simulation.
I found some file…
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I'm back for another problem related to #3152 :)
So this is a problem caused by a disagreement about how to label terminal caps. From the [CHARMM-GUI FAQ](https://charmm-gui.org/?doc=faq)
> Som…
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Just wanted to document and discuss the routes for openff-interchange replacing the functionality of InterMol. Note that there is no guarantee that all of these things will supported at any particular…
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As discussed in FL:
Being able to parse force field files from GROMACS (and from CHARMM too for that matter), that include atom names with 4 letter codes and LJ cross-terms, and write topologies in A…
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At present, the unit tests mostly cover the `charmm_containers` module. This is intentional - these classes have been the source of most of the issues I've discovered in the past - but issues with `Mo…
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