[gmx-developers] modifying nonbonded interaction parameters

ibrahim khalil ibrahim.khalil.chem at gmail.com
Mon Apr 7 15:54:25 CEST 2014

dear gromacs users. i am new to gromacs and trying to simulate [multiple]
carbon nanotubes in water. 
i have a couple of questions-

1. i was wondering if i can modify the values of σco, εco, σcc, εcc
parameters in gromacs. i tried to do so by changing the values inside the
force field file [ffnonbonded.itp] but it does not show expected results. is
there any way i change those parameters? 

2. i also went through the manual and found the part where it said,
"changing the Lennard-Jones parameters of an atom type has no effect on
these combinations". it would be very nice if someone could help me with
this part.

thanks in advance.

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