[gmx-users] energy minimization breaks freeze group apart
patflyon at hotmail.com
Sun Jan 27 06:40:20 CET 2008
I want to do energy minimization on a loop that had been missing and was filled in by modloop, while freezing the rest of the protein.
Before the minimization I have an SO4 ion and 135 water molecules from the crystallography around the protein. After the minimization the protein has been translated in the y direction away from the water and SO4.
My freeze group is :
0 & ! 15 which is System and not loop.
I’m confused about why part of the freeze group (the protein) is translated away from the other part (So4 + crystal water). This happens with both steep and l-bfgs.
Thanks for your help!
Shed those extra pounds with MSN and The Biggest Loser!
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users