VR_score

scoring function implemented with Perl

File preparation

Ligand: Add hydrogens with Avogadro save as *.mol2

Protein: Chimera do Dock prep and save as *.mol2

Test use

 ./VR_score.pl 2HOC_.mol2 ligH.mol2

Moving ligand

 ./VR_score.pl 2HOC_.mol2 ligH.mol2 x:s:n

Where: x direction (x is 0, y is 1, z is 2) s sign (-1 or 1) n number of 1A moves (now moves random so just ::n)