<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:arial,helvetica,sans-serif;font-size:12pt"><div>Dear all,<br><br>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.<br><br>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.<br><br>cheers,<br>Andre.<br></div>
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