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Hi, OpenMM community.
I have prepared my system with CHARMM-GUI and generated the openmm input files. However, when I try to run the calculation with the executable README, I get this error:
```…
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Figure out how to accept the force field fields from the charmm-gui
Charmm-gui files for opsin 3ug9 are here https://drive.google.com/drive/folders/1Vx2iVaYiJ5TXwPIC27XoHBRujOd97s5U?usp=drive_link
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It has become standard practice in the membrane protein simulation world to set up membrane systems using CHARMM-GUI. However, it is not yet common for such labs to then simulate their systems using O…
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When I process the pdb file in CHARMM-GUI to apply amber19sb in GROMACS, I get a protein topology file and a force-field file.
Can I extract the atomtypes, bondtypes, pairtypes, angletypes, and dih…
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Hello,
At first thanks for your tool for calculating several membrane parameters.
With the recent removal of support for calculating the order parameter of unsaturated chains with gromacs gmx or…
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~~Currently, we are reading atom types/names from a CHARMM parameter file,
probably we can make a default list in the GUI and let the user add or change new atom types/names
or even better: make a r…
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如果用CHARMM GUI生成的输入文件没有READ ME文件怎么办？
 to the databank (DOIs: 10.5281/zenodo.10635871 - 10.5281/zenodo.10635875 - 10.5281/zenodo.…
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Dear all,
I'm a beginner in Brownian dynamics (have some experiences in molecular dynamic simulations though), and I had some problems just creating the system/files in order to use bromoc.
Based on…
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Dear all,
I'm experience the following mistakes:
1) I have prepared my system using charmm-gui (protein-ligand). when I run the equilibration step the target temperature is in average 309 K (m…