Skip to content

Latest commit

 

History

History
16 lines (13 loc) · 706 Bytes

README.md

File metadata and controls

16 lines (13 loc) · 706 Bytes
Raw

silcsmc-gpu

Description

The GPU version of SILCS-MC is of utility for calculating the conformation and LGFE of a large number of ligands in the field of the SILCS FragMaps simultaneously. The GPU version shows ~200-fold speed increase over the CPU version.

Usage

silcs_mc.py [-h] [-v] [-s FILE] [--struct_format [SDF|MOL2]] [-o FILE]
                   [--output_format [SDF|PDB]] [-l FILE] [-c x y z] [-d]
                   [--seed arg] [--keepdata] [--long-help]
                   parameter_file

Example

This is an example of silcs-mc-gpu Monte Carlo and genetic algorithm applied to the protein thrombin. Thrombin data may be obtained from https://doi.org/10.1039/D1SC01781K