Scylla&charybdis.tgz

go back to Main Page, Computational Resources, Scripts, Scripts for VASP

The coupled scripts scylla.sh and charybdis.sh are used to run iteratively molecular dynamics simulations.

Launching: ngeom.sh OUTCAR (no comments needed)

Output file: MOLCAR

Used files/subprograms: x.Cell

INSTALLATION STEPS

1) First of all, download the program:

      File:Cell.tgz

uncompress it and compile it: f77 Cell.f -o x.Cell. Place it in a directory of your choice (for simplicity, named directory A).

2) Download the script:

      File:Ngeom.tgz

and uncompress it.

3) CHANGE IN LINE 14 OF ngeom.sh path=/home/lbellarosa/src/complex/Cell with the path of where you put your directory A.

4) Now you can run the script typing:

      ngeom.sh OUTCAR