AMBER Archive (2003)

Subject: HBOND energies in sander

From: Francisco Blanco (fblanco_at_cnio.es)
Date: Sun May 25 2003 - 06:37:52 CDT

Hi:

I am running a protein energy minimiation with sanser using nmr
restraints. This is my input file:

 &cntrl
   imin=1, cut=99.0, ntpr=20, dielc=1, nmropt=1, maxcyc=5000,
   ncyc=2000, ntmin=1, nsnb=20, scee=1.2, scnb=2, ntb=0,
   ipnlty=1, pencut=0.1
 &end
 &ewald
    eedmeth=5
 &end
&wt type='END' &end

An this is one of the energy reports:

   NSTEP ENERGY RMS GMAX NAME NUMBER
      1 2.0204E+03 7.7222E+01 3.4922E+03 O 1359

 BOND = 1.2018 ANGLE = 27.1848 DIHED = 941.0910
 VDWAALS = 638.7122 EEL = -1804.2456 HBOND = 0.0000
 1-4 VDW = 550.1841 1-4 EEL = 1418.7753 RESTRAINT = 247.4923
 EAMBER = 1772.9037

Could you explain me why is HBOND equal to zero? (It is at every step).

Thanks 

-- 
Francisco Blanco
NMR group, Structural and Computational Biology Programme
Centro Nacional de Investigaciones Oncológicas
Melchor Fernández Almagro 3, 28029 Madrid, Spain
Phone: 34 91 2246983  Fax: 34 91 2246976      www.cnio.es