[gmx-users] rotational autocorrelation function

Vijayaraj vijayaraj81 at gmail.com
Tue Feb 14 15:52:05 CET 2012


I have done COM pulling simulation to pull a small molecule
(5-Fluorouracil) through a path. I want to see the rotational freedom for
the pulled over molecule during the SMD simulation. Is it meaningful to
calculate the rotational autocorrelation for a molecule which observes
external force?

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120214/c3bc4469/attachment.html>

More information about the gromacs.org_gmx-users mailing list