Frst example

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