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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