Hello all,
I'm working on behavior of some proteins and I need to use two different LJ potentials for the same types. some thing like this:
system.non_bonded_inter[1, 2].lennard_jones.set_params(
epsilon=ep1, sigma=1.0,
cutoff=1.1225, shift="auto", offset=0.0, min=0.0)
system.non_bonded_inter[1, 2].lennard_jones.set_params(
epsilon=ep2, sigma=1.0,
cutoff=2.5, shift="auto", offset=0.0, min=1.1225)
Is it possible? Does the second potential overwrite the first one? If not, except tabulated interaction, you guys have any suggestion?
Also I want to compile newer development version, but every time I encounter some errors about fftw3 and recompile with -fPIC.
Do you know how can I solve it? or how can I turn off and disable fftw3? (I don't need any algorithm for electrostatics or p3m)
I couldn't find options for make command in installation process to disable it:
mkdir build
cd build
cmake ..
make
Best regards,
Reza