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Looking through parts of the code, and documentation I did not notice a way to implement a given atom with a charge (e.g Fe^+2). If I missed how to do this in the docs or code I apologize!
I know i…
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- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: 4709b0752109db593f1bee6298ef3bfa718d260d
Operating system and …
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https://juliagpu.org/post/2022-06-24-metal/
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Hi Mikael.
Based on shenfun, I have been able to implement a fairly efficient solver for two-dimensional decaying turbulence in a doubly-periodic domain which I eventually plan to use for part of m…
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Hello
I am not reporting any issue and I only wanted to why a dimer run requires optimization before and after the dimer run. In your examples, I see you have used PreconLBFGS as your optimizer fo…
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Not really an issue but more of a question on PBC and how it affects forming neighbour lists.
Taking a look at the `MACEForce` code I was trying to understand how the code in the `_getNeighborPairs…
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Hello,
I am migrating from SOWFA-2.4.0 to SOWFA-6 and trying to understand how the wind turbine simulation is set up using the tutorial. So far I have been able to run the precursor simulation and …
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👋 Hi there!
As you may be aware, some of us over at [JuliaMolSim](https://juliamolsim.github.io) have been developing [AtomsBase](https://github.com/JuliaMolSim/AtomsBase.jl), an interface package …
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We are trying to implement a form of replica sampling with openMM. When simulating in solvent, this would mean that each replica of a molecule should have its own independent solvent force.
Our c…
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I propose that we add a new FEP (free energy perturbation) module, as `dc.fep`.
Introduction
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Free energy perturbation has become an increasingly powerful technique in modern drug di…