HBOND energies in sander

From: Francisco Blanco <fblanco.cnio.es>
Date: Sun, 25 May 2003 13:37:52 +0200 (CEST)

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
Received on Sun May 25 2003 - 12:53:01 PDT
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