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The mass assigned to dummy atoms needs fixing. The Lennard-Jones terms need to be checked.
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Is there a way to:
1. Install this `biobb` but with just the python components?
2. Point this `biobb` to a more recent manually compiled version of Gromacs?
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Hi sir,
I am trying to install chap 0.9.1 on my workstation which is the Ubuntu 18.04.5 LTS and the gromacs version is 2020.5.
Following the installation guide, I first touch the same [issue](https:…
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At the moment, the native Gromacs energy (EDR) files have to be converted to XVG files.
Instead we should also offer a EDR parser.
@jbarnoud wrote https://github.com/jbarnoud/panedr which reads …
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Hi,
Please disregard if this is a known issue.
I am trying to build a docker container to run Plumed Gromacs with GPU support. I am building Gromacs version 23.2 and Plumed from branch v2.9. I g…
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Here's the user request.
> The software that we will be using is called gromacs (it's free). You can download it at http://www.gromacs.org/Downloads. Can you please compile the double precision (and …
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This is interesting for @nuria. Since she already has script to run gromacs we could support these in `adaptivemd`. That should be a quick addition.
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hii everyone.
while loading the .gro file the respective error accurs and i am unable to continue with my process
can anyone sugest me why this error is occuring and how it can be solved
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Gromacs simulation continuation relies on the cpt file which (I think) we can't modify to restart after a reaction. This is why we supply coordinates, velocities and other variables with the trr, edr …
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The `integrator_settings` are needed for the `system_generator` currently, however, they may be confusing as they are not relevant for the actual simulations in Gromacs.