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[lammps-users] Using GROMOS Force Field in lammps
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[lammps-users] Using GROMOS Force Field in lammps


From: Faust SHI <shi86@...107...>
Date: Mon, 16 Oct 2017 04:25:19 +0000

Hi,


I want to use GROMOS Force Field in lammps. I noticed that I can use some_styles in lammps source field as the energy functions for angle and dihedral. And I can also use lj/gromacs for non-bonded interactions. However I cannot find that for bond calculation while for GROMOS it should be k(b^2 - b0^2)^2. I think it should be similar with the harmonic bond style and I want to adapt the cpp file for harmonic bond style in src folder so that I can use that to calculate bond interaction in GROMOS force field. What variables in the cpp file should I change? Just the variable for energy like energy = k(b - b0)^2 to energy = k(b^2 - b0^2)^2? Or do I need to change the variables for others like force?


Thanks,

Faust