-
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…
-
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 …
-
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 …
-
I have state A and state B structures, and I am running metadynamics with RMSDForce with the RMSD from state A to state B as my collective variable. Doubts about whether this will work aside, one of t…
-
Hello everyone, I am trying to learn the Well-Tempered MetaD. I use the alanine dipeptide example. And I write a python script to add the gaussians:
```python
def wrapped_gaussian(x, y, phi, psi, si…
-
Hi all - thanks for making this great software available.
I'd like to try out waterswap, and have installed it in a container using the instructions [here](https://sire.openbiosim.org/install.html…
-
I am trying to test the example of alanine dipeptide in colab but met the following error:
it happens when I tried to import pysages:
from pysages.grids import Grid
from pysages.colvars import …
-
Hi,
I've been encountering issues when trying to use the Align.merge() functionality.
Code:
```py
paramd = []
for filebase in ['ejm31', 'ejm42']:
mol = BSS.IO.readMolecules([f"{filebase…
-
Hi all,
I am running a WT-Metadynamics of a solute in a membrane with a hill height of 0.07 kcal/mol and bias temperature 2750 K. While I was able to successfully run it for 800 ns, now I am getti…
-
Provide support for VASP 6 as a reference level of theory.