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### Background
Can we perform a metadynamics calculation based on ABACUS? I understand there is no home-built one in ABACUS. Can we calculate it with the help of LAMMPS?
### Describe the solution yo…
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I am writing a program to resume metadynamics (MTD) in openmm-plumed after it has been interrupted. I am facing a problem where the potential immediately after resumption does not reproduce the potent…
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@MoleOrbitalHybridAnalyst
你好,请问怎么使用pyemma处理metadynamics轨迹?
参考了你的[tram2d.py](https://github.com/MoleOrbitalHybridAnalyst/mdtools/blob/master/tram2d.py),但是没怎么看懂,能给点说明?
filenames[thermo_index]是什么…
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Funnel meta-dynamics, is meta-dynamics where we restrain ligand in a cone/cylinder-shaped potential, where the ligand expriences potential K, when outside cone/cylinder and no potential when inside. I…
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Hi,
I´m currently running some CREST runs with a non covalently bound complex made up of two molecules (currently both neutral)
As the molecules separate during a default CREST run I´m using th…
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This is a thread to discuss the creation of a tutorial showing how to implement funnel metadynamics within BioSimSpace.
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Hi,
I am trying to use OpenMM to run a metadynamics simulation, in which i would like to get the free energy during the dissemble of alpha-helix to random coil. Here is the code and error. Could yo…
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I have been looking at the new metadynamics functionality in OpenMM 8.1.1 and I am trying to reproduce a protocol in the following [paper](https://www.nature.com/articles/s41598-022-05875-8#Sec11):
…
mjw99 updated
1 month ago
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Currently the `Metadynamics` method only supports static number of gaussians ([code](https://github.com/SSAGESLabs/PySAGES/blob/b1f9da9d1521d0c87b6592732a50bfbc9c947368/pysages/methods/metad.py#L171))…
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Hi, I'm using the OpenMM metadynamics implementation and I would like to make a suggestion: having an option of keeping the previous bias files, instead of having them overwritten. This is really usef…