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https://sirahff.github.io/documentation/Tutorials%20gromacs.html
2.1. PDB to GROMACS format[](https://sirahff.github.io/documentation/Tutorials%20gromacs.html#id9)
Use pdb2gmx to convert the PDB fi…
xih72 updated
1 month ago
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So, it seems that Lmod can't search inside EESSI until the module is loaded:
```bash
alanc@~$ module purge
alanc@~$ module av
------------------------------------------------------------------ /…
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### Proposed new feature or change:
Basic features of gsd and gromacs readers to be implemented in AMEP as a minor release:
- [ ] gsd reader
- [ ] gromacs reader (#13)
- [ ] molecule identifier
…
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Can you help me if parmEd can convert Groamcs Trajectory to AMBER Trajectory. Can you provide me with the link or code.
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Hello plumed developers,
I think there is some problem with HREM/REST2 gromacs using recent plumed-2.9.2 and gromacs2024.2. I am getting zero acceptance, despite using same unscaled topology for all …
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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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GROMACS version: 2024.2
GROMACS modification: No
Hello, I'm currently analyzing a few molecules to cross 1,2-Dioleoyl-sn-Glycero-3-Phosphocholine
(DOPC) bilayer. I tried creating DOPC bilayer us…
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The GROMACS TRR file format allows to save the coordinates, velocities, forces and energies (https://manual.gromacs.org/current/reference-manual/file-formats.html#trr). But the chemfiles TRR parser do…
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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.
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Based on ticket request #[RITM0560743](https://uabprod.service-now.com/nav_to.do?uri=%2Fsc_req_item.do%3Fsys_id%3D34fe17a91bc95d902e00eb93604bcb58), the GROMACS software is updated on Cheaha with supp…