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Dear developers,
I am working on a project which conducts Monte-Carlo + molecular dynamics simulation. In the MC part, the energy difference before and after a proposed move is required. However, …
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## [H5P Content Types](https://h5p.org/content-types-and-applications)
### Layout (10/52)
- [ ] [Accordion](https://h5p.org/accordion) -> `webwriter-slides`
- [ ] [Collage](https://h5p.org/collag…
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I tested the ethylbenzene potential, present in examples/potentials folder (ethylbenzene_SCAN). I tested with a etylbenzene molecule built in Avogadro, however, i got extrapolation warnings.
I woul…
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### Issue summary
Docking simulation was performed using vina and gnina, respectively.
Next, we calculated the RMSD of the template and simulation results using the TOOL provided by “The Yang Zhan…
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I'm trying to run some examples from gRASPA repo using RASPA2. Every time I run the simulate command I got Segmentation fault (core dumped). Is there a blueprint that I should follow when converting s…
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Hi, Prof.cragwhite
I'am learning OpenFOAM-2.4.0-MNF now,some questions about tutorials/dsmcfoamplus/collisionRateTest,I run this tutorial without any changes,the simulation results not same as Aa…
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Description of Feature:
Molecules should have a boolean value which can be turned on or off, which
controls a "molecule trace."
This molecule trace is a colored line which indicates their locatio…
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There's a way to enable supersaturation for any formulation type:
- Create a molecule with `enableSupersaturation=0` and set up a simulation with e.g. `Weibull` as Formulation Type.
- In the simula…
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I'm trying to calculate ligand-aminoacid interaction from OpenMM simulation from pdb topology and xtc trajectory. Ligand structure is show below
. After I compiled my LAMMPS, I got this error an…