Fast molecular dynamics trajectory analysis powered by Zig

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N283T

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Project description

pyztraj

Fast molecular dynamics trajectory analysis powered by Zig.

Installation

pip install pyztraj

Requires Zig 0.15.2+ for building from source.

Usage

import pyztraj

# Load a PDB structure
struct = pyztraj.load_pdb("structure.pdb")

# Compute pairwise distances
distances = pyztraj.compute_distances(struct.coords, pairs)

# Stream XTC trajectory frames
with pyztraj.open_xtc("trajectory.xtc", struct.n_atoms) as reader:
    for frame in reader:
        rg = pyztraj.compute_rg(frame.coords, struct.masses)

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Release history Release notifications | RSS feed

0.7.0

Apr 26, 2026

0.6.2

Apr 13, 2026

0.6.1

Apr 13, 2026

0.6.0

Mar 29, 2026

0.5.1

Mar 26, 2026

0.5.0

Mar 26, 2026

0.4.2

Mar 25, 2026

0.4.1

Mar 24, 2026

This version

0.3.0

Mar 20, 2026

0.2.0

Mar 19, 2026

0.1.0

Mar 18, 2026

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