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I have tested the official NAMD 3.0b3 binary and also the latest Colvars master branch. When using `writeHillsTrajectory on` in metadynamics, I encounter the following error:
```
colvars: Error: try…
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tl;dr - need to run metadynamics on 2 CVs that are linear combinations of atom-distances.
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We've been trying to make openMM our primary MD engine, but I've been running into issues with running …
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Could you please provide us example to perform binding pose metadynamics (BPMD)?
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This function main use case was to compare the spherical expansion values created by rascaline with librascal. I don't think it has any other use case, so I would suggest removing it. If you are using…
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Dear Pablo,
I am Wanjoo from Korea. I found your github's making-it-rain and Cloud-Bind codes very useful to me. I could try making-it-rain notebooks in Google Colab.
However, I could not run the …
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Installing in fresh conda environment then running pytest fails – probably a ARM issue. Trace:
```
ImportError while importing test module '/Users/tom/repos/mlp-train/mlptrain/training/tests/test…
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Hi,
line 24 of calculate.py, "from autode.calculation import Calculation" should be "from autode.calculations import Calculation"
After I fixed that, I'm getting an Attribute error for get_gradie…
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When attempting to compile the `3.0dev` branch, I receive an error about symbol conflicts (compilation of `master` succeeds).
Compilation details:
cmake
FC=gfortran
CC=gcc
```
[ 35%] Buildin…
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Dear Contributor:
I'm trying to do metadynamics with plumed+gromacs following the tutorial in the documentation at https://www.plumed.org/doc-v2.8/user-doc/html/lugano-3.html.
But in the process of …
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Very new to OpenMM-metadynamics interface. I was wondering if it is possible to implement calculation of time-dependent reweighting factor `c(t)` during well-tempered metadynamics run (equation 22 of …