Hi to All,
I have imported one protein molecule in to LAMMPS. Now, I want to perform tensile test by dividing it in to three groups. One extreme is fixed and other is pulled. I want to make force displacement curve doing this. I have gone through literature and suggestions regarding fix move, fix deform, fix setforce commands to make deformation have been made. Please suggest which command should I choose to pull the protein (at a particular temperature). I need to calculate accurately the tensile force as I am using CHARMM forcefield. Please suggest the commands to calculate the axial force which will take into account all type interactions (bonded and non bonded including long range electrostatic forces) between the atoms of the molecule.
You can pull in several ways, e.g. fix move or fix addforce.
You can monitor forces on different atoms or groups of atoms
by dumping the force per atom or summing via compute reduce.
Steve