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| | |
|--------------------|----|
| Bugzilla Link | [PR32251](https://bugs.llvm.org/show_bug.cgi?id=32251) |
| Status | NEW |
| Importance | P enhancemen…
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As a followup on my PR #1709, there were tools in workflows I could not attach the correct tool_shed_repository to:
Topic | Tutorial | Tutorial name | Tutorial file name | Tool name [Tool id] t…
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Trying to install namd@2.12 on an EL7 machine
```
==> Installing namd
==> Using cached archive: /cvmfs/connect.opensciencegrid.org/modules/el7/spack/var/spack/cache/namd/namd-2.12.tar.gz
==> Sta…
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* To use `ORTE` on Titan, it is best to use a non-MPI compiled NAMD binary. This [link](https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD) has NAMD software available. The mul…
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I have encountered interruptions during NAMD alchemical route binding energy calculations due to power failures, causing the job to stop. I am exploring the possibility of utilizing BFEE2 to generate …
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A bug exists when running the NAMD simulations in GPU mode with the hybrid GEMC ensemble. It is currently unclear if this is an issue with NAMD, CUDA, or a precision error since the NAMD simulations r…
bc118 updated
2 years ago
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It would be useful to add a two-way interface to [NAMD](https://www.ks.uiuc.edu/Research/namd/) so that
1. IMP `ScoringFunction`s can be added to the NAMD forcefield so that we can use NAMD's inte…
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If I run a pair interaction of a PDB structure with lone pairs, NAMD 2.14 will crash with the following error:
```
FATAL ERROR: Low global exclusion count! (19976 vs 19978) System unstable or pair…
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I am having trouble building NAMD with both intel and foss toolchain. Does anyone know how to fix this.
```
[hpcswadm@amrndhl1157 NAMD]$ cat NAMD-2.12-intel-2017.01.eb
name = 'NAMD'
version = '2.…
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A manual build of NAMD following the instructions provided by NAMD performs about 1.5x faster than the one we build with EasyBuild.
https://software.intel.com/en-us/articles/recipe-building-namd-on-…