From: linefinc (linefinc_at_gmail.com)
Date: Thu Jun 15 2006 - 04:07:49 CDT
Hi
I have made a slightly smalle box (35... ) and VdW work correct!
In the PARAMETER FILES i have add the row :
BONDS
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb b0
!
O C 620.000 1.800 !
ANGLES
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types Ktheta Theta0 Kub S0
!
O C O 80.000 180.000 !
If I set Ktheta to 0 it word bat don't calc correctly the ANGLES energy:
TCL: Minimizing for 1000 steps
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY MISC
KINETIC TOTAL TEMP TOTAL2
TOTAL3 TEMPAVG PRESSURE GPRESSURE
VOLUME PRESSAVG GPRESSAVG
ENERGY: 0 125137.0204 0.0000 0.0000
0.0000 0.0000 7354783.1455 0.0000
0.0000 0.0000 7479920.1659 0.0000
7479920.1659 7479920.1659 0.0000 40654979.6484
40654979.6484 50653.0000 40654979.6484 40654979.6484
INITIAL STEP: 1e-006
GRADIENT TOLERANCE: 5.04696e+008
ENERGY: 1 128277.6519 0.0000 0.0000
0.0000 0.0000 306007.2450 0.0000
0.0000 0.0000 434284.8968 0.0000
434284.8968 434284.8968 0.0000 1937022.2661
1937022.2661 50653.0000 1937022.2661 1937022.2661
ENERGY: 2 130649.0810 0.0000 0.0000
0.0000 0.0000 164182.4216 0.0000
0.0000 0.0000 294831.5026 0.0000
294831.5026 294831.5026 0.0000 1151993.7537
1151993.7537 50653.0000 1151993.7537 1151993.7537
ENERGY: 3 131911.7652 0.0000 0.0000
0.0000 0.0000 261092.9611 0.0000
0.0000 0.0000 393004.7263 0.0000
393004.7263 393004.7263 0.0000 1673700.3769
1673700.3769 50653.0000 1673700.3769 1673700.3769
if I set Ktheta to other positive value from 1 at 100 it don't work :
TCL: Minimizing for 1000 steps
ETITLE: TS BOND ANGLE DIHED IMPRP
ELECT VDW BOUNDARY MISC KINETIC
TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG
PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 0 125137.0204 -1.#IND 0.0000 0.0000
0.0000 7354783.1455 0.0000 0.0000 0.0000
-1.#IND 0.0000 -1.#IND -1.#IND 0.0000
-1.#IND -1.#IND 50653.0000 -1.#IND -1.#IND
INITIAL STEP: 1e-006
GRADIENT TOLERANCE: -1.#IND
thanks
Sassaro
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