[gmx-users] (no subject)

[Justin Lorieau]

BlankHi,

    I'm interested in looking at backbone N-H or Ca-H order parameters, and
comparing then to and NMR experiment. I have a couple of questions..

(1) My simulations were done with the GROMACS force field that does not
include the hydrogens explicitly. Although these hydrogens exist in the
trajectory files, can I accurately get good rotational autocorralation data
from these?

(2) I'm using the g_rotacf program to do my analysis, looking at individual
N-H bonds at specific residues (using the '-d' parameter). Is there an
easier way to extract a list of rotational autocorrelation times for a type
of bond (ex: backbone N-H bonds) or backbone model-free order parameters?

I appreciate any advice and suggestions, thanks.

Justin


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20020724/8db85512/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Blank Bkgrd.gif
Type: image/gif
Size: 145 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20020724/8db85512/attachment.gif>