From: linefinc (linefinc_at_gmail.com)
Date: Thu Jun 15 2006 - 10:52:22 CDT
Hi
I have resolved the problem.
It's a bad row in topology file.
I have exchange :
BOND C1 O1 ! 0 -> 1
BOND C1 O2 ! 0 -> 2
with
BOND 01 C1 ! 0 -> 1
BOND C1 O2 ! 0 -> 2
Good work
Matteo
2006/6/15, linefinc <linefinc_at_gmail.com>:
> 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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