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### Is your feature request related to a problem or challenge?
There are `display_name`, `create_name`, `write_name`, `impl fmt::Display for Expr`, `create_function_physical_name`, `create_physical…
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Log file recommendations:
1. At the beginning of the log file, print the GOMC and NAMD simulation parameters.
2. We don't need to print the energy tolerance calculation every cycle unless it's out…
bc118 updated
2 years ago
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Some titles are unique in our original dataset but are not when we save them in GridFS. This happens because what is valid as a filename in GridFS is a subset of what is valid as the title of an artic…
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I wanted to know if it is possible to use PyMBAR to generate a 2D Potential of Mean Force (PMF) graph using energies obtained from NAMD. The energies need to be reweighted though as I used accelerated…
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Hi,
I am trying to run NAMD using Nvidia Docker and when I am running the sample I am facing error with the CUDA driver.
user@BLTSP00316:~/nvidia-docker$ sudo $ {DOCKER} $ {NAMD_EXE} +ppn 1 +setcp…
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```
DCD trajectory support is needed for native NAMD support. Unfortunately, DCD is
a very complicated format.
I guess the easiest would be to copy vmd* from the gromacs sources and change
the func…
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## Large usage MD codes
- [x] [LAMMPS + variants](https://github.com/UCL-ARC/hpc-spack/issues/44#issuecomment-2179076165): https://github.com/UCL-RITS/rcps-buildscripts/issues/575
- [ ] CP2K: https:/…
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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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```
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Pair interaction calculation is not supported in CUDA version
Charm++ fatal error:
FATAL ERROR: Pair inte…
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Hi,
Is it possible to use another force field for small molecules like OpenFF? or is it hard to try to implement that?
Is it use Single or Dual topology for the openMM option? Is it possible to …