Fast molecular dynamics trajectory analysis powered by Zig

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  • Author: Tsubasa Nagae
  • Requires: Python >=3.11
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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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0.7.0

0.6.2

0.6.1

0.6.0

0.5.1

0.5.0

0.4.2

0.4.1

0.3.0

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0.2.0

0.1.0

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