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
