[gmx-users] HYP GROMOS

Abil Aliev armi510 at live.co.uk
Sun Oct 19 10:37:18 CEST 2008


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?


X Factor: latest video, features and more. Click here!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20081019/bc2e04bb/attachment.html>

More information about the gromacs.org_gmx-users mailing list