[gmx-users] Bug in g_rms -> calculate RhoSc ??

[Marc Baaden]

Hi,

I was trying to use the alternative similarity measures Rho
and Rho Scaled from the Crippen and Maiorov paper. Rho looks
fine, but Rho scaled doesn't make sense, in the way that it
even looks like a bug to me ..

So I have put some examples at
http://indigo1.biop.ox.ac.uk/mbtemp/

called
rho.png      - that looks ok/reasonable to me
rhosc1.png   - a closeup of the problem, a kind of staircase effect 
rhosc2.png   - same scale as for rho .. that doesn't look right
rhosc3.png   - not quite as close as rhosc1

am I talking rubbish ? or can anyone with experience in Rho/Rhosc
confirm that it is a bug ?

Cheers,
  Marc

-- 
 Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
 mailto:baaden at smplinux.de  - ICQ# 11466242 -  http://www.marc-baaden.de
 FAX/Voice +49 697912 39550  -  Tel: +44 1865 275380  or  +33 609 843217