[gmx-users] 1-4 scaling problem?

[Chris Neale]

Great. I don't know how your excel spreadsheet works, but I have been 
working from the following equation, which I am pretty sure that I 
posted to the list at some point as a comment in the example for how to 
make these changes:
sigma=power(c12/c6,1/6) and epsilon=c6/(4*power(sigma,6))

You could try this in bash:
echo "0.009357 0.00003609" | awk '{print 
($2/$1)^(1/6),$1/(4*((($2/$1)^(1/6))^6))}'
or, if you had a file with c6 in col1 and and c12 in col2, then you 
could replace echo "0.009357 0.00003609" by
cat file.c6.c12 | awk ...

Please let us know how it works out,
Chris.


ANINDITA GAYEN wrote:
> thank you, I know that the epsilon values are different , but i am getting these values from origin and excel sheet. I am rechecking these ones. And, i will also try the ffgmx and lipid.itp , but i also have protein that i have to insert within the bilayer with my experimental nmr restraints and so i have to use OPLS-BERGER only.
>
> Thank you very much for the reply, I am trying to apply it.
>
> Ms. Anindita Gayen
> C/O Dr. Chaitali Mukhopadhyay
> Junior Research Fellow
> Department of Chemistry
> University of Calcutta
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> Kolkata-700 009
> India
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