Hi Ommair,
as per manual, data files->field->section 4
first number after shell tell you how many shells you have in the
molecule... that is 1... 2 it is simple ignored, i suspect is a
mistake in your input
9 10 tell you there is a shell between RC and RS 14.... the strength
of the spring constant for your shell.
Alin
Without Questions there are no Answers!
______________________________________________________________________
Dr. Alin Marin ELENA
http://alin.elena.space/
______________________________________________________________________
On 20 February 2018 at 17:03, Ommair Ishaque <[log in to unmask]> wrote:
> Hi,
>
> I am trying to understand core-shell condition in field file. Following is
> the part of the field file which is using shell option. It is not my system.
> I am using it to understand. Please guide me, how do we calculate it? Or
> send me some good link. I have already read it form manual. Please explain
> what are these numbers in red.
>
> Lattice file generated by FILE_MAKER utility
> UNITS kcal
> MOLECULES 1
> CC5SWater
> NUMMOLS 256
> ATOMS 10
> O 15.9994000 0.2925742 1 0 1
> H 1.00797000 0.5606567 1 0 1
> H 1.00797000 0.5606567 1 0 1
> D0 0.00000000 -0.7069438 1 0 1
> D0 0.00000000 -0.7069438 1 0 1
> D1 0.00000000 0.0000000 1 0 1
> D1 0.00000000 0.0000000 1 0 1
> D2 0.00000000 0.0000000 1 0 1
> RC 0.00000000 -8.0000000 1 0 1
> RS 0.00000000 8.0000000 1 0 1
> shell 1 2
> 9 10 14454.3668865
> RIGID units 1
> 9 1 2 3 4 5 6 7 8 9
> FINISH
>
> Best
>
> Ommair
>
>
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