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Hello,
If you've read #951 or #938 or chatter elsewhere, then you know I (and others) have been trying to revive the active status of this project. We're still working out the finer details, but fo…
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You guys know this already, but just for reference - Py3 error from the workshop:
```
In [2]: from pyemma.datasets import get_multi_temperature_data, get_umbrella_sampling_data
In [3]: mt_data…
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I was thinking if we can do something to simplify umbrella sampling setup, and I thought perhaps it is worth doing something more general.
I propose to implement the following syntax:
RESTRA…
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Hello,
I have a couple of issues with running MD using fix colvars command in LAMMPS (13 Apr 2017) and collective variables module, version 2017-03-09 for a flexible zeolite like crystal with a si…
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I am looking at the pyEmma tutorial using on [Analyzing multi-temperature simulations with PyEMMA](http://www.emma-project.org/latest/generated/PyEMMA.thermo.estimate_multi_temperatur_-_asymmetric_dou…
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### Quantum chemistry
| Description | Reference implementation | Status | Issues |
| -- | -- | -- | -- |
| DFT | PySCF | Done - 0.7.3 | |
| MP2 | PySCF | Done - 0.7.3 | |
| MCSCF | PySCF | Don…
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Hi there,
I am trying to get pin analytics but i get nothing. here is my code:
```
date_default_timezone_set('America/Toronto');
require __DIR__ . '/vendor/autoload.php';
use seregazhuk\Pin…
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When adding an image via either the files tab or via the html editor certain images seem to get rotated either by 90 degrees or a complete 180.
I'm guessing this has something to do with the image it…
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I've been working to build a metadynamics integrator in OpenMM and am hitting a few snags.
Note, that I'm aware of the plumed plugin for OpenMM, but (a) it's to slow for us to use on GPUs, and (b) …
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Hi all,
I have been running Tram on a set of biased and unbiased simulation data, and I argue the results are not converging but I cannot figure out why.
I have a set of 24 umbrella sampling simulati…