Dear LAMMPS users,
Is there a method to scan a dihedral angle during energy minimization? I want to get a potential energy surface with rotating a dihedral angle from 0 to 360 degrees. In that case the dihedral angle value need to be increased by 10 degrees and at the same time time it has to be restrained during minimization at each step. It will be very helpful if anybody has some suggestion on this.
If you mean set the coords of the 4 atoms in a particular dihedral to specific values,
then hold the atoms fixed, and minimize around it …
You could possible do this with the displace_atoms command, interleaved
with successive minimize commands. You would have to work out the
formulas for appropriate rotation. Or you could just list the coords of the 4 atoms
for each configuration, put them in a dump file format, and use read_dump
to read them in, one frame at a time.
Thank you Steve for your suggestion. I helped me a lot.