This is an example of using Monte Carlo error propagation analysis on a simple Lennard-Jones potential energy surface as described in:
Faver, J. C. Ucisik, M. N., Yang, W., Merz, K. M. Computer-aided Drug Design: Using Numbers to your Advantage. ACS Med. Chem. Lett. 2013, in press
Faver, J. C., Yang,W., Merz, K. M. (2012) The Effects of Computational Modeling Errors on the Estimation of Statistical Mechanical Variables Journal of Chemical Theory and Computation 8, 3769–3776.
Faver, J. C. Ucisik, M. N., Yang, W., Merz, K. M. Computer-aided Drug Design: Using Numbers to your Advantage. ACS Med. Chem. Lett. 2013, in press
Faver, J. C., Yang,W., Merz, K. M. (2012) The Effects of Computational Modeling Errors on the Estimation of Statistical Mechanical Variables Journal of Chemical Theory and Computation 8, 3769–3776.
| nstate.cpp |