[gmx-developers] MC with GROMACS
André Assunção S. T. Ribeiro
aastr at yahoo.com.br
Thu Dec 9 23:59:50 CET 2010
I have implemented the concerted rotations approach of Ulmschneider & Jorgensen
(JCP,2003) for MC moves of peptides. That has been shown to be very efficient
coupled with GBSA solvation. This adds to already implemented routines for
simple MC moves, such as bond stretching and angle bending.
I have tested the algorithm for detailed balance and also performed simulations
of alanine polypeptides with GBSA solvation, starting from fully extended
configurations. The results obtained with MD and MC are equivalent.
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