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An awkward aspect of the current API (e.g., as discussed in #36) is that using `simulate_dynamics` requires knowing how to represent the state vector for the particular dynamical model you are using. …
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Just collecting some initial brainstorming ideas on validation in advance of Monday's meeting:
## Validating the overall `MultiTargetDesign` sampler
### Comparing alchemical hydration free energies wi…
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I would like to put forward a proposal for participating in [Google Summer of Code 2015](https://www.google-melange.com/gsoc/homepage/google/gsoc2015) as a student under the possible mentorship of @ac…
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So I've now got (hopefully) working implementations of several hamiltonian monte carlo integrators, including all possible combinations of (HMC / GHMC) with RESPA and extra chance hamiltonian monte ca…
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Hi, everyone!
My name is Jorge Perez, I have been learning Julia since last year's summer, and would like to submit a proposal to work on the ODE.jl package, for this year's GSoC!
I'm currently a ph…
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In #938, we identified conditional termination as one possible way to extend the ability of CustomIntegrator to handle logic and decision making. The key idea is that this might be way to create some…
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Hi there,
It's been a while. :) I'm reporting an issue I found running on a development machine with four GPUs, and the result from OpenMM depends on which GPU I use:
```
GeForce GTX TITAN : CC 3.…
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So I've been implementing and debugging various hamiltonian monte carlo methods. For most systems, my methods seem to be working, as measured by comparing the expected value of the potential energy w…
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Let us document some key words for JuliaQuantum projects. Comment below if anything is missing or categorized badly or improper. Features have been implemented should also documented here. Details ca…
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From the discussions on Julia-dev, I can see that there have already been some codes for quantum stuffs. It seems to me that all of these codes are just small chunks so that we can easily rewrite and …