[gmx-users] Potential of mean force
pysgm2010 at hotmail.com
Wed May 25 10:21:52 CEST 2011
I followed the tutorial steps to do umbrella sampling of GROMACS Tutorial, (This is the tutorial site http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/index.html) and get the
PMF is close to -50 kcal/mol. However, when I put amber99sb parameter
instead of gromos96 53a6 parameter, without changing the other parameters and steps，the result is about -35 kcal/mol. I
don't know why the difference is so large between them, and i need your help for explaining what is the reason for the difference, simply because I changed the force filed, or some other possible causes.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users