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@jchodera, I opened a new issue because this conversation got buried in the longer thread.
The plan for organizing the Charmm forcefield was to have separate ffxml files for each force field such as …
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Hi,
I am trying to build a coarse-grain system that has a lipid, sodium, and protein, but it seems martinize doesn't recognize lipid molecules (POPC/POPE) and sodium ions.
The command I used:
…
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Recently Chemistry at HARvard Macromolecular Mechanics released a free version of CHARMM, called 'charmm'. I tried to uses the free version of charmm with pdbtools to clean a pdb file, but failed.
Th…
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Hi,
we just merged an OpenMM pull request that disables the analytic dispersion correction in all LJ parameters coming from CHARMM force fields; https://github.com/openmm/openmm/pull/2359.
Amon…
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i am getting following error while running the equilibration phase
please suggest the fix this error.
```
#
# ACEMD version 3.7.3
#
# Copyright (C) 2017-2024 Acellera (www.acellera.com)
#
…
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hello! I download mmstb as the github readme constructions, and i add the PATH to my ~/.bashrc as the readme constructions.
However,when i execute genPSF.pl ........ it reports error..I also add …
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How do I get this to install/work for charmm on Ubuntu20.04?
The error I keep getting after running charmm's configure is:
--Could NOT find ExaFMM (missing: ExaFMM_LIBRARY)
I've tried definig…
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A python script needs to be written that follows all the steps laid out here, but with CHARMM as the MD systemhttps://manual.gromacs.org/current/user-guide/flow.html
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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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Implement the computations in `ComputeThole.*` and `ComputeAniso.*` in the bonded CUDA kernel.