[gmx-users] Re: (no subject) (g_chi and transition times)

[Graham Smith]

> I'm trying to find the dihedral transition times of some residues
> side chains, but I don't know how to do it. I have used the g_chi,
> but it gave me only the transition of the last frame... 

The transition-time stuff in the current version of g_chi doesn't
really work. I've improved it a bit, and I think that code is in
the CVS tree now; but I've also just added it to the 
"contributions" part of the web site so you can get it from there. 

Transition times should be put in the -g log file. 

it contains fixes to rotamer multiplicities, transitions, occupancies,
order params; allows calc of a "cumulative rotamer" for a whole
sidechain; you can switch off dihedrals to Hydrogen. See g_chi -h. 

move the tar file to the src/tools directory, extract it
with tar -xvPf newchi_sep02.tar, remove (or rename) pp2shift.h (ie the
old version in src/tools, not the new version which should be in
include), make g_chi 

HTH 

Graham 

########################################################################

Dr. Graham R. Smith,
Biomolecular Modelling Laboratory,
Cancer Research UK,
44 Lincoln's Inn Fields,
London WC2A 3PX,
U.K.
Tel: +44-(0)20 7269 3348
email: graham.smith at cancer.org.uk
URL: http://www.bmm.icnet.uk/~smithgr