-
Adding the `binary` key to `[[calculation.level]]` as per [these docs](https://crest-lab.github.io/crest-docs/page/documentation/inputfiles.html#calculationlevel-sub-blocks) but CREST does not respect…
-
**Describe the bug**
After upgrade to cuda 12.5.0, oxDNA fails to build
**To Reproduce**
Steps to reproduce the behavior:
1. Get source, tested as of latest commit 16e5d7c8c6decc2ef6a47e0990dcaa…
-
Hi all,
I have run a well-tempered metadynamics simulations on NAMD with colvars for biasing the CV. I am writing to ask if there is any COLVARS module/method which can calculate the biasing force…
-
Dear Dr. Ragnar Bjornsson:
I am a PhD student in Theoretical Chemistry, and I would like to follow your program to provide an interface to OpenMM for our group's own QM program, but I don't want to w…
-
The gromacs topology supports the so called `[intermolecular_interactions]`
https://manual.gromacs.org/documentation/2019-rc1/reference-manual/topologies/topology-file-formats.html#id35
Which desc…
-
Hi,
So I am trying to plot my distance on the top of a tICA model
I used the following code
`# lets visualize the data, and the dominant tICA solution
from matplotlib import pyplot as plt
p…
-
Please pull the required files from (https://gitlab.mpcdf.mpg.de/samsstud/nobel-prize-project.git) to use Metadynamics and get_job.
The below command was used in the cluster with pyiron/latest (Pytho…
-
The LangevinMiddleIntegrator provide consistent result up to 4 femtoseconds timestep, and to converge plumed metadynamics simulation could need longer time, I thinking increase the timestep to allow f…
-
When I use QMMM theory combined with NEB-TS, I encounter a bug.
Haha, I’ve encountered a problem again and have to bother you once more. Please forgive me, as I am a novice. During the execution of…
-
Lepton has the ability to compute dU/dr for force evaluation. This feature request is to allow users to take derivative to arbitrary variables (or a specified set) in the energy expression to compute …