AlexandriaChemistry/ACT

Implement constraints in ACT

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#643 opened on Dec 5, 2024

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enhancementhelp wanted

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Description

It would be of interest to implement a bond constraint algorithm into ACT, both for the purpose of comparing to existing models (e.g. water models) and for our own trainings. It may make sense, for example, to develop a force field with constrained bond lengths for X-H bonds.

Contributor guide

Research direction
Study existing bond constraint algorithms (e.g., SHAKE, RATTLE) and understand the ACT codebase to integrate them.
Tech stack
None
Domain
backend
Issue type
Feature
DifficultyEstimated implementation difficulty for a new contributor, from 1 for very small changes to 5 for expert-level work.
4
Estimated timeA rough time range for an experienced contributor to investigate, implement, test, and prepare a pull request.
3-5 days
Activity statusHow available the issue appears right now: fresh, active, stale, blocked, or waiting on maintainer input.
Fresh
ClarityHow clearly the issue explains the expected change, acceptance criteria, and next step.
Mostly clear
Prerequisites
C++Molecular Dynamics
Newbie friendlinessA 1-100 score estimating how approachable this issue is for first-time contributors.
30