Alireza Moradzadeh

periodic kdtree or balltree

6

I am trying to use this package to build neighbor lists. I am new to Julia. Can you help me in the implementation of periodic elucidation distance or add it...

Access coordinates of different time steps and use it for differential learning.

4

I am interested in differential learning for problems like mean_min_distance. First, great job in developing the package! How can I use multiple steps from a single simulation to calculate mean_min_distance?...

Hi, I was wondering if it is possible to combine NBodySimulator.jl with DiffEqFlux.jl to learn interaction parameters to reproduce a given RDF. loss is the distance euclidean distance between ground...

Drude Force Field

13

Is there any tutorial available for charm36 with water and ions using openmm. Can someone share the link? Thanks,

primitive neighbor list

2

Hi, Do you have support for primitive neighbor list? https://wiki.fysik.dtu.dk/ase/_modules/ase/neighborlist.html I am also using CellListMap in python, memory copy takes long time from list to numpy and torch, is it...

Hi, I am computing free energy of solvation for charged ligand in implicit water. I am curious to know how charged neutrality is enforced in vacuum. I am getting FES...

Second step fails

5

I am following steps torchANI tutorial steps. The code fails in the second call to simulation function. Any source of error. I couldn't install mamba in my workstation, and I...

Fix for Host code binary operation.

2

Host code using `OpAndPopc` while operation done in the backend is `and_add` same for xor. Suggesting to add another Operator in arch.h for `OpAndAdd` and `OpXorAdd` and renamaing `OpAndPopc` to...