On Mon, Mar 31, 2008, James Thomas wrote:
>
> I am using nmode to do Newton-Raphson minimisation
> F = 0.153216E+06 GRDMAX = 0.177166E+07 GNORM = 0.219344E+05
> E-NONB E-ELE E-HBOND E-BOND
> 0.15252E+06 -0.80776E+04 0.00000E+00 0.17805E+03
> E-ANGLE E-DIHED E-NB14 E-EEL14
> 0.82970E+03 0.35161E+04 0.18596E+04 0.23887E+04
> E-POL E-3BOD
> 0.00000E+00 0.00000E+00
> Coordinate origin is now the molecular center of mass
> b1 = ********** b2 =********** tlamba = **********
> rms of step length = ************
> Stop in nonbon1, npr= 5767
You have to minimize first to a fairly low RMS gradient (say 10**-3 or better)
before starting newton-raphson minimizaiton. You have a very large energy and
initial gradient (probably because of bad contacts in your structure).
...dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Apr 18 2008 - 21:15:39 PDT
