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Hello,<br><br>I have done calculations using standard GROMOS
43a1 and 53a6 parameters (GROMACS 3.3.3) for a 4-hydroxy-L-proline derivative (HYP), where the
gamma-OH and the alpha-CO groups are trans to each other in the starting
structure. However, over the course of MD the trans-configuration of these two substituents changes into a
cis-configuration, which was not supposed to happen. Is there any way to avoid such isomerisation?<br><br>Abil <br><br><br><br /><hr />Get the best wallpapers on the Web - FREE. <a href='http://wallpapers.msn.com/?ocid=[B001MSN42A0716B]' target='_new'>Click here!</a></body>
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