Dihedral scan

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1

Hi LAMMPS users,

I want to validate the usage of force field for my system against quantum dihedral scan.

Is it possible to do dihedral scan ( relaxed scan) in LAMMPS.

If so, can anyone advice how to do?

Thanks
spandana

2

Hi LAMMPS users,

I want to validate the usage of force field for my system against quantum
dihedral scan.

Is it possible to do dihedral scan ( relaxed scan) in LAMMPS.

If so, can anyone advice how to do?

the only ways that i can think of would be to use either fix restrain
or fix colvars.

axel.

3

You could also use lammps to calculate the energy only. That is build the conformations for different dihedral values somehow (I use project aten) and then run lammps on them to calculate the energy of each configuration.

Salomon