avinash kumar wrote:
> Hello all,
>
> Thank you Xavier for your reply. I will explain why I want to change
> the source code. I have to implement a modified Lennard Jones
> potential,
>
> ?
> ?
> ? 4 *epsilon{( _?_ )^12 - (_?_ )^6} - VLJ (rc ), r ? rc ,
> r r
>
> V (r) =
> ?
> ? 0, r > rc ,
>
> The original Lennard Jones potential has no -VLJ(rc) term. This means
> I want to subtract some constant from the Lennard Jones potential
> which the GROMACS will calculate. Please tell me where in the GROMACS
> source code should I make a change so that it will be implemented.
> Afterwards will I need to compile it again?
>
Why not use one of the built-in shift potentials? This change will have
no effect on the dynamics and only add a constant to the overall energy.
Another alternative is to use a tabulated potential.
> Thanks in advance,
> Avinash
>
>
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