[gmx-users] AFM/COM Pulling differences?

C Johnson helstreak at hotmail.com
Sun Oct 24 18:55:26 CEST 2010

> Maybe I don't fully understand your objective, but if you're just interested in 
> secondary structure stability as a function of distance between two species, a 
> slow steered MD run could accomplish that; you don't need umbrella sampling.  If 
> you're trying to get free energies associated with different configurations, 
> however, then getting the PMF is a suitable method.

> -Justin

I'd like to be able to have a single peptide with the N-terminus anchored and pull the C-terminus with constant
velocity so that a force vs displacement plot could be generated.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20101024/4c5a3092/attachment.html>

More information about the gromacs.org_gmx-users mailing list