Dear all, I would like to know if anyone has experience on running simulations using the Charmm FF and implicit solvent model on gromacs. I have found that gromacs has three implementations for GB models
- Still - Hawkins-Cramer-Truhlar (HCT) - Onufriev-Bashford-Case (OBC) The charmm FF has been extensively tested with the GBSW* implementation (in Charmm program) for which the backbone phi/psi cross-term (CMAP) and the atomic input radii were specifically optimized (Chan, Im and Brooks, JACS, 2006). Is there a way to perform the same calculation on gromacs? * W. Im, M.S. Lee, and C.L. Brooks III "Generalized Born Model with a Simple Smoothing Function." J. Comput. Chem. 24:1691-1702 (2003).
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