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{( _σ_ )^12 − (_σ_ )^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?
Thanks in advance,
Avinash
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