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When trying to read this file (and other similar ones), I get:
```julia
julia> read("vmd.pdb", BioStructures.PDB)
ERROR: Two copies of the same atom have the same alternative location ID. Existin…
lmiq updated
4 months ago
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**Submitting author:** @gezelter (J. Daniel Gezelter)
**Repository:** https://github.com/OpenMD/OpenMD/
**Branch with paper.md** (empty if default branch):
**Version:** v3.1
**Editor:** @srmnitc
**Re…
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Details : -
Simulation Tool: GROMACS
Analysis Library Options: MDAnalysis or mdtraj
Could you please provide information on:
Whether MlColvar libraries can directly handle .xtc or .trr files.…
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I follow all the instructions given in installation webpage. http://sstmap.org/2019/12/06/getting-started/.
it return following Error.
**running build_ext
building '_sstmap_ext' extension
crea…
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As described in the issues #454 and #459, the molecule class can be optimized and unified with the AtomGroupInBlender class.
Goals:
- [x] clean up s. #454
- [x] write `molecule` class, with ato…
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### Documentation Link
https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/gmx_MMPBSA_running/
### Problem
Hi!
The doc I mention states that the input of the `gmxMMPBSA` requires the removal of …
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## Keyword: out of distribution detection
There is no result
## Keyword: out-of-distribution detection
There is no result
## Keyword: expected calibration error
There is no result
## Keyword: overc…
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**Submitting author:** @IonRepo (Claudio Cazorla)
**Repository:** https://github.com/IonRepo/IonDiff
**Branch with paper.md** (empty if default branch): main
**Version:** 1.6
**Editor:** @rkurchin
**R…
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## Keyword: metric learning
### Sparse online relative similarity learning
- **Authors:** Dezhong Yao, Peilin Zhao, Chen Yu, Hai Jin, Bin Li
- **Subjects:** Machine Learning (cs.LG); Artificial Inte…
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At present, when `AtomMove.WriteXSF = .TRUE.` and/or `AtomMove.WriteExtXYZ = .TRUE.`, trajectories in XSF and/or extXYZ format are written at each time step.
For long molecular dynamics simulations…