- This code can be used to calculate mean square displacement(msd) of interfacial water(IW).
- IW are considered as those water molecule which are within 6 Angstorm from the protein backbone atom.
- The code is capable to calculate msd of bulk water also.
- A sample input file of a single frame is given as Input.pdb
- Arrange atom according to this pdb file using gmx trjconv or any other trajectory processing tools.
To run the code:
- gfortan msd.f95 -o a.out
- ./a.out