Frst example
From victor
To calculate the frst value using one pdb
./frst -i ../samples/16PK.pdb
The printed value would be:
-69748.8752
Its possible to calculate the frst value for a set of PDBs files
./frst -I ../samples/filelist2_
The output will show the corresponding frst value for each PDB contained in filelist2_
Loading chain: A Parsing done .... Loaded AminoAcids: 657 Loaded Ligands: 3 -91964.6818 check value0 ,A, ,B, ,E, ,F, Loading chain: B Parsing done ... -45919.5513 ... Loaded AminoAcids: 154 Loaded Ligands: 2 -28734.4137
By the other hand, if the verbose mode is used
./frst -i ../samples/16PK.pdb -v
The output would be:
... Loaded AminoAcids: 415 Loaded Ligands: 2 ../samples/16PK.pdb -69748.8752 -14012.7280 -26.6093 -331.0000 -108.4640
Using the option -p, per residue energy calculation:
./frst -i ../samples/16PK.pdb -v -p
The output would be:
... Loaded AminoAcids: 415 Loaded Ligands: 2 ../samples/16PK.pdb -168.0696 -33.7656 -0.0641 -0.7976 -0.2614