Hi,
I am trying to simulate a mixture of three molecule types using LAMMPS (version: 09Oct2012). There are two types of dihedrals involved: opls and charmm. The simulations for pure components work perfectly but I am having issues when I try to simulate the mixture while using the dihedral_style hybrid command. I think I am doing everything right (specifying the dihedral_style in the input file and the dihedral coeffs in the data file) but I am getting the following error: ERROR: Dihedral coeff for hybrid has invalid style (dihedral_hybrid.cpp:261)
It would be really helpful if you can give me some suggestion.
INPUT file command: dihedral_style hybrid charmm opls
DATA:
Dihedral Coeffs
1 charmm 0.916 1 0 0.0 # charmm UA_TF2N.pdb S N S CF3
2 charmm -1.045 2 180 0.0 # charmm UA_TF2N.pdb S N S CF3
3 charmm -0.382 3 0 0.0 # charmm UA_TF2N.pdb S N S CF3
4 charmm 0.800 3 0 0.0 # charmm UA_TF2N.pdb S N S O
5 charmm 12 2 180 0.0 # charmm UA_HMIM.pdb CW CW NA CR
6 charmm 2 2 180 0.0 # charmm UA_HMIM.pdb H4 CW NA CR
7 charmm .017 1 0 0.0 # charmm UA_HMIM.pdb CT2 CN2 NA CR
8 charmm .015 2 180 0.0 # charmm UA_HMIM.pdb CT2 CN2 NA CR
9 charmm -.212 3 180 0.0 # charmm UA_HMIM.pdb CT2 CN2 NA CR
10 charmm 2 2 180 0.0 # charmm UA_HMIM.pdb CW CW NA CN2
11 charmm 12 2 180 0.0 # charmm UA_HMIM.pdb NA CR NA CW
12 charmm 1.5 2 180 0.0 # charmm UA_HMIM.pdb H5 CR NA CW
13 charmm 2 2 180 0.0 # charmm UA_HMIM.pdb CW CW NA CN3
14 charmm .193 1 0 0.0 # charmm UA_HMIM.pdb CT2 CN2 NA CW
15 charmm .220 2 180 0.0 # charmm UA_HMIM.pdb CT2 CN2 NA CW
16 charmm .009 3 0 0.0 # charmm UA_HMIM.pdb CT2 CN2 NA CW
17 charmm 2 2 180 0.0 # charmm UA_HMIM.pdb NA CR NA CN3
18 charmm 1.5 2 180 0.0 # charmm UA_HMIM.pdb H4 CW CW NA
19 charmm 12 2 180 0.0 # charmm UA_HMIM.pdb NA CW CW NA
20 charmm-3.5 1 0 0.0 # charmm UA_HMIM.pdb NA CN2 CT2 CT2
21 charmm 1.6 2 180 0.0 # charmm UA_HMIM.pdb NA CN2 CT2 CT2
22 charmm 1.6 3 0 0.0 # charmm UA_HMIM.pdb NA CN2 CT2 CT2
23 charmm 1.5 2 180 0.0 # charmm UA_HMIM.pdb H5 CR NA CN2
24 charmm 1.5 2 180 0.0 # charmm UA_HMIM.pdb H5 CR NA CN3
25 charmm 1.5 2 180 0.0 # charmm UA_HMIM.pdb H4 CW CW H4
26 charmm 1.5 2 180 0.0 # charmm UA_HMIM.pdb H4 CW NA CN3
27 charmm 1.5 2 180 0.0 # charmm UA_HMIM.pdb H4 CW NA CN2
28 charmm 2 2 180 0.0 # charmm UA_HMIM.pdb NA CR NA CN2
29 charmm -3.5 1 0 0.0 # charmm UA_HMIM.pdb CN2 CT2 CT2 CT2
30 charmm 1.6 2 180 0.0 # charmm UA_HMIM.pdb CN2 CT2 CT2 CT2
31 charmm 1.6 3 0 0.0 # charmm UA_HMIM.pdb CN2 CT2 CT2 CT2
32 charmm -3.5 1 0 0.0 # charmm UA_HMIM.pdb CT2 CT2 CT2 CT2
33 charmm 1.6 2 180 0.0 # charmm UA_HMIM.pdb CT2 CT2 CT2 CT2
34 charmm 1.6 3 0 0.0 # charmm UA_HMIM.pdb CT2 CT2 CT2 CT2
35 charmm -3.5 1 0 0.0 # charmm UA_HMIM.pdb CT2 CT2 CT2 CT3
36 charmm 1.6 2 180 0.0 # charmm UA_HMIM.pdb CT2 CT2 CT2 CT3
37 charmm 1.6 3 0 0.0 # charmm UA_HMIM.pdb CT2 CT2 CT2 CT3
38 opls 2.8828 -0.6508 2.2185 0.0 #
39 opls 0.0 -1.0 4.0 0.0 #
40 opls 2.8828 -0.6508 2.2185 0.0 #
I attached my input file and data file in an earlier mail which has been with the moderator for a while due to large size. You can also have access to it once (if) it gets approved.
Sincerely,