[gmx-users] source code change

avinash kumar avinashk.iit.kgp at gmail.com
Sat Jan 19 16:31:01 CET 2008

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

             ⎨ 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,

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