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When I am trying to load the plumed writer for tica it gives an error like following
from msmbuilder.utils import load
from tica_metadynamics.plumed_writer import render_tica_plumed_file
>
`M…
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Sphinx uses introspection to get the doc strings from the python moduels.
Hence, modules not being built due to missing myconfig.hpp features are not included in the doc.
We build the doc based on the…
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After some internal discussion with the other PLUMED core-developers, I open an issue on this topic so that anyone can comment. So, particularly in this case, **comments from non-core-developers are w…
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Hello Giovanni,
I noticed that calling cmd("setNaturalUnits") before cmd("init") inside the MD code, specifically ESPResSo++, does not work. "Units Natural" command has to been used in the plumed f…
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Hi, Josef Melcr,
I find your [script](https://github.com/jmelcr/eGFP-scripts/blob/master/pyEMMA-TRAM_analyze.py), but I can not understand about ttrajs and dtrajs generated from metadynamics with p…
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I'd like to do MSM analysis on biased simulations (using umbrella sampling or metadynamics), but didn't find any tutorials for it. Could you show me where I could find one or provide me one (like dial…
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Hi,
I am using the lammps-11Aug17 for calculation of the potential of mean force.
The following is my colvars configuration file, in order to test colvar module with lj fluid,
```
colvarsT…
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It has been requested in the questionnaire.
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Dear Colvar Team,
I am using in section dPCA's 'pc1' as colvar.
For Colvar grid parameters : lowerBoundary, upperBoundary and for width, I am using lowest value of pc1, highest value of pc1 and…
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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) …