[gmx-developers] MC with GROMACS

André Assunção S. T. Ribeiro aastr at yahoo.com.br
Thu Dec 9 23:59:50 CET 2010

Dear all,

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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