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### Release version
v6.0.1.1
### Describe the bug
Even tried with replacetokens@5 and replacetokens@6, but not able to override the contents from qa config.yaml file.
apimServiceName: apiops-poc…
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Dear Admin,
May I know whether there is a way to convert MARTINI topology files in Gromacs to run in NAMD? If not, then maybe this can be a feature request?
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I am reading a DCD file (generated with NAMD) with chemfiles. In NAMD, the simulation was run without any periodic boundary conditions, however, it seems that NAMD sets the unit cell lengths to 1 Angs…
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1. Develop material for molecular dynamics (eg. [GROMACS](http://www.gromacs.org/), [LAMMPS](https://www.lammps.org/), [NAMD](https://www.ks.uiuc.edu/Research/namd/))
2. Develop material for [Fire Dy…
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is there a way to use PyChimera for clustering molecular dynamics simulation using dcd and psf files generated from NAMD?
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I can successfully run NAMD built with gcc on Rocky 8 against Charm++ versions = 7.0.0. The problem seems to be due to LBDatabase. Here is what I get from gdb from doing run followed by backtrace:
``…
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Dear all,
Thanks for the helpful code. Is there any way to combine all the pdb/psf files after the minimization with namd?
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I am highly interested in the prediction of protein conformations within this project. I recently attempted the prediction of adenosine kinase and obtained a pdb file along with two npz format files. …
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Issue: "We need to have clearly documented what job size we can expect to work on what machine - in terms that an ordinary user will understand"
* Job size depends on the requested number of nodes…
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I don't think GitHub has the concept of a pinned issue, but I want to have a master tracker of the status of support for various file formats.
Extension | Engine | Typed or Un-typed? | Internal rea…