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We're using pdb2pqr with PyMol. We install using pip and version is 3.2.0.
Seems it is the same version as on the web service of pdb2pqr.
When we run to prepare molecule via APBS plugin, we're getti…
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Hello,
I have tried to install the gmx-mmpbsa program today. First I have installed Ambertools by conda command, then mpirun (which I already have), then I have tried to test if program is working…
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Hi OpenMM Developers,
I have just been trying to generate a .xml file with some extra ions (F-, Br-, I-) from the amoebapro13.prm file (shipped with TINKER - happy to send through if needed). I not…
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hi, im developing some packages that are of common interest, namely, ThermoState.jl and ThermoModels.jl. im working with multiparameter equations of state (IAPWS95 and GERG2008)) and i needed a solver…
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`/data/spleeter_cmake/spleeter/application/main.cpp:5:10: fatal error: spleeter/argument_parser/argument_parser.h: No such file or directory
/data/spleeter_cmake/spleeter/spleeter/audio/ffmpeg_audio_…
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Next step of my internship
## Background
With molecules from parquet files, the PDB identifiers have been obtained with UniChem. From this, the PDB ID of structures in complex with the molecules…
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Allyson
MMC
- They need the detector events to create the dashboard to help Brian VDW's maintenance reporting requirements
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The smaller value should be covalent. Only METALIC_ATOM ones have larger covalent radii in the tables. The covalent value in Probe/Reduce is close to the VDW value from CCTBX. It looks like they ha…
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As of MySQL 5.7.8, MySQL supports a native JSON data type. Is there any chance the functions to manipulate the JSON data type (https://dev.mysql.com/doc/refman/5.7/en/json-modification-functions.html)…
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The Richardson lab has determined that we always want to use the ionic radius for ions for interactions, rather than the larger VDW radius.
We need to look this up in CCTBX rather than the VDW radi…