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NWChem has QM/MM capabilities that allow one to optimize the positions of all atoms (QM, Link atoms, MM Solute, and Solvent). When running a dynamics simulation with the QM/MM module the time evolutio…
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Xtb has an efficient [C library interface](https://xtb-docs.readthedocs.io/en/latest/capi.html). If we can interfacing it through direct function calls, we can bypass communications to the QM engine u…
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I wonder whether QM/MM + Solvent is supported.
If not, I wish that pyscf supports the QM/MM + Solvent.
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Outputs produced in **Energy minimization with Psi4 (QM), OpenMM (MM)** #12 should be directly consumable via an entry-point in `openff.benchmark.geometry_optimization`. We need the following included…
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I have a tentative version working both with QM and with QM/MM (CPMD+Gromos). When it will be more seriously debugged, I will merge it in master.
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Hi !
I am a newbie, I am trying to find some tools to do QM/MM or QM/MM MD with protein and Small molecules.
I think maybe i can use ORCA&Chemshell&some MD software.
But today i find your ASH.
C…
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### In which tool?
gmx_MMPBSA
### New Feature
Currently qmmask selection is based on full residues, either directly via residue number or within specific distance of the ligand.
Additional optio…
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Trying to run the example calculations 'erlotinib-water' but getting the following error.
sh: 1: /home/aayush/Documents/NNP-MM/client.py: Permission denied
------------- Processor 0 Exiting: Calle…
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To allow for more specific validation of calculation keywords and settings it would be good to split the current QCSpec class into 3 separate objects with their own validation. `QCSpec` for QM calcula…
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The match minima code is quite slow if you have many molecules and methods/force fields due to the calculation of the RMS matrices for each molecule. The speed could be easily improved by parallelizin…