VMD-L Mailing List

From: hamze rahimi (buksanbio_at_gmail.com)
Date: Tue Jul 19 2011 - 23:13:05 CDT

Dear expert

I run MDFF with low resolution map(20 A). I performed based on
tutorial but in log file I couldn't find any PRESSURE and energy
scores is equal in different steps. Please find under massage
What is problem?
Thanks a lot

" PRESSURE: 276400 0 0 0 0 0 0 0 0 0
GPRESSURE: 276400 0 0 0 0 0 0 0 0 0
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY MISC
       KINETIC TOTAL TEMP POTENTIAL
  TOTAL3 TEMPAVG

ENERGY: 276400 1992.3766 4748.2895 5195.4219
866.4321 -136.1628 4187.9953 0.0000
426050.0226 0.0000 442904.3752 0.0000
442904.3752 442904.3752 0.0000

LINE MINIMIZER BRACKET: DX 0 4.08248e-301 DU 0 0 DUDX -13.117 -13.117 -13.117
PRESSURE: 276401 0 0 0 0 0 0 0 0 0
GPRESSURE: 276401 0 0 0 0 0 0 0 0 0
ENERGY: 276401 1992.3766 4748.2895 5195.4219
866.4321 -136.1628 4187.9953 0.0000
426050.0226 0.0000 442904.3752 0.0000
442904.3752 442904.3752 0.0000

LINE MINIMIZER BRACKET: DX 4.08248e-302 3.67423e-301 DU 0 0 DUDX
-13.117 -13.117 -13.117
LINE MINIMIZER REDUCING GRADIENT FROM 19.6755 TO 0.0196755
PRESSURE: 276402 0 0 0 0 0 0 0 0 0
GPRESSURE: 276402 0 0 0 0 0 0 0 0 0
ENERGY: 276402 1992.3766 4748.2895 5195.4219
866.4321 -136.1628 4187.9953 0.0000
426050.0226 0.0000 442904.3752 0.0000
442904.3752 442904.3752 0.0000

LINE MINIMIZER BRACKET: DX 0 3.01511e-301 DU 0 0 DUDX -19.6755
-19.6755 -19.6755
PRESSURE: 276403 0 0 0 0 0 0 0 0 0
GPRESSURE: 276403 0 0 0 0 0 0 0 0 0
ENERGY: 276403 1992.3766 4748.2895 5195.4219
866.4321 -136.1628 4187.9953 0.0000
426050.0226 0.0000 442904.3752 0.0000
442904.3752 442904.3752 0.0000

LINE MINIMIZER BRACKET: DX 3.01511e-302 2.7136e-301 DU 0 0 DUDX
-19.6755 -19.6755 -19.6755
LINE MINIMIZER REDUCING GRADIENT FROM 26.234 TO 0.026234
PRESSURE: 276404 0 0 0 0 0 0 0 0 0
GPRESSURE: 276404 0 0 0 0 0 0 0 0 0
ENERGY: 276404 1992.3766 4748.2895 5195.4219
866.4321 -136.1628 4187.9953 0.0000
426050.0226 0.0000 442904.3752 0.0000
442904.3752 442904.3752 0.0000

LINE MINIMIZER BRACKET: DX 0 2.35702e-301 DU 0 0 DUDX -26.234 -26.234 -26.234 " 

-- 
Yours sincerely
Rahimi Hamzeh
PhD student in Medical Biotechnology
Pasteur institute
Tel: +989125975321
E-mail:
buksanbio_at_gmail.com
*
*