srinivasmushnoori / htbac

High throughput binding affinity calculator

High Throughput Binding Affinity Calculator

High performance execution framework for running molecular dynamics simulations locally or on supercomputers. Create a workflow for your specific MD requirements and submit jobs on thousands of nodes.

Features:

Support for combinatorial variable assignment: any parameter in the simulation can take a list of values and a product of all variable combinations will be executed. For example you can have system attribute be a list of systems like ["protein-drug-1", "protein-drug-2"] and your protocol will run for both systems. Or you want to experiment with certain parameters, like restrain strength: just tell the framework that your property will be a variable.

Examples:

Example script can be found here.