Welcome to pycpet’s documentation!¶
PyCPET, or Python-based Computation of Protein Electric Field Topology, is built for high-throughput accelerated calculations of several electrostatic properties of enzyme active sites from simulations. This program is flexible and scriptable for analysis of classical, quantum mechanical, or QM/MM electric fields and electrostatic potentials.
Key features:
Computing point and 3D grid-based electric fields and electrostatic potentials
Active site volume definitions and orientation by flexible selection of atoms/coordinates
High-throughput distribution of streamlines for electric field topologies, with established benchmarking protocols
High-throughput clustering molecular dynamics trajectories by either histograms of field streamlines or tensor decomposition of fields/electrostatic potentials. GPU-acceleration available.
QM/MM electrostatic breakdown analysis, compatible with ORCA, Turbomole, and PySCF