ABF-parser

A tool parsing and analyzing ABF outputs of NAMD

See /unitTest/unitTest.cpp for how to use this tool as a library. This tool can also be used as a standalone program. One can compile this tool by

g++ main.cpp

Then one can simply run

main.exe config.ini 0

The third parameter, 0-6, defines the job type:

enum JobType {
        kCalcError,
        kFindPathway,
        kCalcRMSD,
        kCalcFreeEnergyDiff,
        kCalcEnergyInCVSpace,
        kMergeWindows,
        kReweightPmf,
        kProjectPmf
    };

The second parameter indicates a config file. See /unitTest for examples about how to write a config file.

fhh2626/ABF-parser

ABF-parser