From: Mihaela Drenscko (quo.physics_at_gmail.com)
Date: Wed Oct 23 2013 - 13:23:10 CDT
Hello,
I am not using charm force field.How should I modify the input parameter
file for bonds below?
V(bond) = Kb(b - b0)**2
!Kb: kcal/mole/A**2
!b0: A
!atom type Kb b0
HW OW 600.000 1.000
CG CG 225.000 1.530
Thank you,
Mihaela
On Wed, Oct 23, 2013 at 2:00 PM, Mihaela Drenscko <quo.physics_at_gmail.com>wrote:
> Hello,
>
> I was running a simulation of water on graphite, where I used input
> parameter file for bonds as follows:
>
>
> BONDS
>
> !V(bond) = Kb(b - b0)**2
> !Kb: kcal/mole/A**2
> !b0: A
> !atom type Kb b0
> HW OW 600.000 1.000
> CG CG 225.000 1.530
>
> And I got this error:
>
>
>
> FATAL ERROR: BAD BOND FORMAT IN XPLOR PARAMETER FILE
> LINE=*BONDS*
>
>
>
> What is wrong with this format?
>
>
>
> Thank you,
>
>
>
> Mihaela
>
>
>
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