How to use the parallel version of CHARMM at NCI.

Xavier Siebert

These notes are intended to help students who want to do molecular dynamics (MD) calculations using CHARMM at the Advanced Biomedical Computing Center (ABCC) from the National Cancer Institute (NCI).

Documentation on CHARMM can be found for example on this website http://www.scripps.edu/mb/brooks. The parallel version of Charmm at NCI is from Accelrys (formerly MSI).