The group have now published two papers about crystals, the first about crystals consisting of simple organic compounds, the second about peptide crystals. These simulations taught us a lot, both about crystal properties and about the ability of classical force fields to model crystals. Data for reproducing these simulations is available from github.
for this website. In the meanwhile, here are some links. Please visit the virtualchemistry.org webserver for information on chemicals that we have performed calculations on. Please visit the Replica Exchange Temperature Predictor to help you predict temperatures useful for REMD simulations. Please visit the group’s Github page to see on-going projects. The Alexandria Library can be…