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Hi,
I am trying to convert a qforce generated itp/gro/top files to amber prmtop file with intermol, but I keep getting the following error:
parmed.exceptions.GromacsWarning: 9 1-4 pairs were m…
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Hi,
To convert LAMMPS inputs to Gromacs inputs by using Intermol, I get this error:
File "/usr/local/lib/python3.9/site-packages/intermol/lammps/lammps_parser.py", line 529, in parse_pair_style
…
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I am attempting to configure the easyblock for gromacs (https://github.com/easybuilders/easybuild-easyblocks/blob/11870c2e93df143587b842cb93524f848418086c/easybuild/easyblocks/g/gromacs.py) with suppo…
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gmxapi 0.0.8 and GROMACS 2020 probably won't be compatible with 0.0.7 client code.
According to https://redmine.gromacs.org/issues/2764 GROMACS will probably change the reported compatibility in `g…
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macOS Ventura deprecated `sprintf` in favor of `snprintf`, a more secure alternative. This is creating vast amounts of errors in GROMACS, so I'm making a PR to suppress the warning. Just wanted to not…
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Is there any way to choose the metal unit for outptut file of lammps topology and configuration, when I convert conf and topology of gromacs?
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As requested, here is a list of currently supported GROMACS keywords.
- [x] defaults
- [x] atomtypes
- [x] bondtypes
- [x] pairtypes
- [x] angletypes
- [x] dihedraltypes
- [ ] constrainttypes
- [x] no…
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Hello,
I used Charmm-gui to insert a complex protein into a custom lipid membrane (POPE,POPG), and I ran the simulation in Gromacs (using the amber forcefields). Now, we need to move the system to th…
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Hi,
I am
![2_openmm_ff](https://cloud.githubusercontent.com/assets/21062948…
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Hi,
I am fairly new to using Gromacs and stumbled upon the `gromacswrapper` package, which I find super useful and well documented. I wanted to use some of the cookbook recipes, but I am not able to …