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SRP - Shannon.psc.edu Wiki

SRP

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SRP
Project SRP
Description Specific Reaction Parameterization

Specific Reaction Parameter (SRP) generation tool utilizing the fDynamo, GAUL, and S-Lang (DGS) libraries.

Installation instructions are here

A tutorial explaining why we need and how to use srp can be found here

Examples

These are example input scripts to srp These are the Examples for the SRP-slang interface

Name Description
SRP/Examples/Basic Basic Example Shows how to set up a GA
SRP/Examples/Checkpoint-restart Check point/restart Shows how to save a population to a file and then read it back again
SRP/Examples/Importing Parameters Importing Parameters into fDynamo Imports paramters into fDynamo to use in simulations
SRP/Examples/Set params in SL file Set Parameters Set initial parameters (used instead of canonical ones) and static parameters, which are used to evaluate the entity, but no changed
SRP/Examples/Training and test populations Training and Test Populations Uses one set of molecules to optimize over, and then another to test the parameters with
SRP/Tutorial1.sl Simple Example Shows how to set up a GA


References

S-Lang function reference shows all functions and constants which can be called from S-Lang.

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