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I built a (1,1,1) gold, and attached 10 nucleotide long ssDNA with random sequence and density 1. I did not change the periodic box size while building, which is most user will do.
Then, if I tried…
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Hi,
I would like to follow the NAMD tutorial https://training.galaxyproject.org/training-material/topics/computational-chemistry/tutorials/md-simulation-namd/tutorial.html and it mentions that NAM…
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Dear all,
I'm having a similar error to #380. I'm also trying to use XTB through ORCA in interface with NAMD. ORCA stops after the input files are properly generated (I can run XTB through ORCA dir…
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I think it would be more effective & useful for a reader to be guided on how/what to modify the config file, e.g, they can change the number of stages or number of tasks.
Makes sense?
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Application: Chemshell 23.0.1
Link: [Installing ChemShell — Py-ChemShell 23.0.0 documentation](https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fchemshell.org%2Fstatic_files%2Fpy-ch…
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The .eb files for NAMD-2.14 should have ('Charm++', '6.10.2') as part of the list of dependencies, as the previous versions have, and it should be noted that, at the moment, .eb files for Charm++ on o…
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The sizes of Linux write buffers have increased in many scenario over the years, partly due to higher memory capacity.
Not seeing output written for the first few lines of the `.colvars.traj` can b…
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In particular, non-linear decoupling that removes the need for explicit, complicated lambda schedules.
Functions should take the lambda exponent as extra parameter.
This may be a better alternative …
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I am observing hangs with NAMD2.15alpha2 and Charm++ 7.0.0 on a DGX A100 node (dual AMD Rome 7742). The issue also happens with Charm++ v7.1.0-devel-89-ge24d2d3ad. I am using the following command to …
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v6.10.1 runs successfully.
However, in the master branch, it looks commit (dd8b5a2df5c0822e3c398fc069e852fba1385189) introduces this bug. The bug is caused because of a message that has an incorrec…