Getting Started

Here are some steps to learning how to run molecular simulations.

1. Get an account on our machines.

2. Login to the linux machines using putty. Use winscp to transfer files to/from your computer and the linux machines.

3. Learn Linux/Unix.

4. We often use the CP2K program for our simulations. You need to Learn CP2K. Here are the steps to running some calculations.

After logging in type "mpd &"

Before logging out type "mpdallexit"

To run a job type "mpiexec -n 16 cp2k -i filein -o fileout", where 16 is number of processors to use, filein in input file, and fileout is output file.

5. Use the software Viewing Simulation Results to view the results of your calculations.

6. Learn more about the theory behind the calculations at Density Functional Theory and Molecular Modeling.