/move

Quick and dirty program for moving atoms in PDB format

Primary LanguageC++

move

Quick and dirty program for moving atoms in PDB format

Compile using g++ or compiler of choice:

g++ move.cpp -o move.exe

Modify file 'input' with indexes (starting from 1) to move and coordinates to move by.

Then run: ./move.exe INITIAL_PDB FINAL_PDB

Only works with PDB files. Only moves ATOM and HETATM type elements. Not tested for extreme cases. No periodic boundary stuff.