This version of RAGTAG runs on the GPU. RAGTAG works on all NVIDIA GPU cards. This project is in WIP status.
Look out for our publication soon 

# How to install RAGTAG genA
make install 

# How to clean up object files
make clean 

# How to run test cases, run these to ensure RAGTAG is installed properly 
make test


RAGTAG Manual can be found in this directory, read this first. 

The python script to create the input file genA_input is in the input generator directory: 
 scripts/Input_generator/create_genA_input.py

# The input generator for RAGTAG is dependent on pytraj, Ensure you have it install with Amber of you can get it from
 https://amber-md.github.io/pytraj/latest/index.html

To run RAGTAG (but look at examples in the manual and in the test case directory)
 ./genA -i genA_input -p parmfile -r molecule.restart -s molecule_4p.scores -f molecule_4p.frcmod -y molecule_4p.fit -o molecule_4p.log
# to restart your previous run
./genA -i genA_input -p parmfile.1 -c molecule_4p.restart -r molecule_4p.restart1 -s molecule_4p.scores1 -f molecule_4p.frcmod1 -y molecule_4p.fit1 -o molecule_4p.log1

# the scripts directory has some useful scripts, Details on those are coming soon