Dear LAMMPS users,
In order to simulate a system composed of different types of organic molecules, I have to adopt the parameters from two different force fields, one of which is charmm. Since the dihedral types are different, I’m using a hybrid style. For the first run, no problem occurred upon reading the data file (read_data). However, once the read_restart command is used (after about 315 ps), I receive the error: “All dihedral coeffs are not set”. Could you please help me detect what is wrong about the set-up?
The initialization part of the input file reads as follows:
units real
atom_style full
boundary p p p
bond_style harmonic
angle_style harmonic
dihedral_style hybrid charmm opls
improper_style harmonic
special_bonds charmm
pair_style lj/charmm/coul/long 8.5 10.5 8.5
kspace_style ewald 1.0e-4
pair_modify mix arithmetic
and the dihedral coeffs listed in the data file are:
Dihedral Coeffs # hybrid
1 charmm 0.0500 6 180 0.5 # Ode-Code-C2de-C22d
2 charmm 0.0500 6 180 0.5 # Ode-Code-C2de-HGA2
3 charmm 0.1950 3 0 0.5 # HGA2-C2de-C22d-C22d
4 charmm 0.2200 3 0 0.5 # HGA2-C2de-C22d-HGA2
5 charmm 0.0645 2 0 0.5 # Code-C2de-C22d-C22d
6 charmm 0.1950 3 0 0.5 # Code-C2de-C22d-HGA2
7 charmm 0.0645 2 0 0.5 # C2de-C22d-C22d-C22d
8 charmm 0.1950 3 0 0.5 # C2de-C22d-C22d-HGA2
9 charmm 0.1950 3 0 0.5 # C22d-C22d-C22d-HGA2
10 charmm 0.2200 3 0 0.5 # HGA2-C22d-C22d-HGA2
11 charmm 0.0645 2 0 0.5 # C22d-C22d-C22d-C22d
12 charmm 0.1505 2 0 0.5 # C22d-C22d-C22d-C3de
13 charmm 0.1800 3 0 0.5 # HGA2-C22d-C22d-C3de
14 charmm 0.1600 3 0 0.5 # C22d-C22d-C3de-HGA3
15 charmm 0.1600 3 0 0.5 # HGA2-C22d-C3de-HGA3
16 opls -3.684 -0.3859 4.648 -0.3859 # CH2-CH2-CH2-CH2
Any help would be highly appreciated.
Best Regards,
Monir