Dear Lammps Users,
I am trying to run a simulation composed of glucose and water molecules. I am using CHARMM force field parameters for the glucose molecules and the TIP4P ew water model. I seem to be having some difficultly getting the simulation to proceed. The difficultly appears to centre upon the use of TIP4P ew with CHARMM and the choice of pair styles. Currently my input seems to work for a minimization, but immediately fails when trying to begin a simulation following from this minimization.
I am using the version of LAMMPS from 5 Jun 2019.
Could anyone point me in the right direction as to how I can correctly combine the pair styles? Or suggest some where else that the issues may be stemming from?
Many thanks in advance,
James
My current input is:
variable xyz_dump_rate index 1000
atom_style full
bond_style harmonic
angle_style charmm
dihedral_style charmmfsw
improper_style harmonic
special_bonds charmm
boundary p p p
pair_style hybrid lj/charmmfsw/coul/long 10 12 lj/cut/tip4p/long 1 2 1 1 0.125 12 12
pair_modify mix arithmetic
kspace_style pppm/tip4p 1e-6
read_data glucose100_tip4p5000.lmp
pair_coeff 1 1 lj/cut/tip4p/long 0.16275000 2.51569076
pair_coeff 1 2 lj/cut/tip4p/long 0.00000000 1.77886200
pair_coeff 2 2 lj/cut/tip4p/long 0.00000000 0.00000000
pair_coeff 1 3 lj/charmmfsw/coul/long 0.07216647 2.59382823
pair_coeff 1 4 lj/charmmfsw/coul/long 0.07216647 2.59382823
pair_coeff 1 5 lj/charmmfsw/coul/long 0.07216647 2.59382823
pair_coeff 1 6 lj/charmmfsw/coul/long 0.09546727 2.59726064
pair_coeff 1 7 lj/charmmfsw/coul/long 0.12757351 2.47069135
pair_coeff 1 8 lj/charmmfsw/coul/long 0.17681707 2.51181657
pair_coeff 1 9 lj/charmmfsw/coul/long 0.08652456 1.88795220
pair_coeff 1 10 lj/charmmfsw/coul/long 0.08557891 2.35625944
pair_coeff 1 11 lj/charmmfsw/coul/long 0.07547351 2.35625944
pair_coeff 2 3 lj/charmmfsw/coul/long 0.00000000 1.88774863
pair_coeff 2 4 lj/charmmfsw/coul/long 0.00000000 1.88774863
pair_coeff 2 5 lj/charmmfsw/coul/long 0.00000000 1.88774863
pair_coeff 2 6 lj/charmmfsw/coul/long 0.00000000 1.89246211
pair_coeff 2 7 lj/charmmfsw/coul/long 0.00000000 1.71463284
pair_coeff 2 8 lj/charmmfsw/coul/long 0.00000000 1.77337883
pair_coeff 2 9 lj/charmmfsw/coul/long 0.00000000 0.63246622
pair_coeff 2 10 lj/charmmfsw/coul/long 0.00000000 1.54518884
pair_coeff 2 11 lj/charmmfsw/coul/long 0.00000000 1.54518884
pair_coeff 3 3 lj/charmmfsw/coul/long 0.03200000 2.66967971
pair_coeff 3 4 lj/charmmfsw/coul/long 0.03200000 2.66967971
pair_coeff 3 5 lj/charmmfsw/coul/long 0.03200000 2.66967971
pair_coeff 3 6 lj/charmmfsw/coul/long 0.04233202 2.67301472
pair_coeff 3 7 lj/charmmfsw/coul/long 0.05656854 2.55020796
pair_coeff 3 8 lj/charmmfsw/coul/long 0.07840408 2.59007092
pair_coeff 3 9 lj/charmmfsw/coul/long 0.03836665 1.99088131
pair_coeff 3 10 lj/charmmfsw/coul/long 0.03794733 2.43950885
pair_coeff 3 11 lj/charmmfsw/coul/long 0.03346640 2.43950885
pair_coeff 4 4 lj/charmmfsw/coul/long 0.03200000 2.66967971
pair_coeff 4 5 lj/charmmfsw/coul/long 0.03200000 2.66967971
pair_coeff 4 6 lj/charmmfsw/coul/long 0.04233202 2.67301472
pair_coeff 4 7 lj/charmmfsw/coul/long 0.05656854 2.55020796
pair_coeff 4 8 lj/charmmfsw/coul/long 0.07840408 2.59007092
pair_coeff 4 9 lj/charmmfsw/coul/long 0.03836665 1.99088131
pair_coeff 4 10 lj/charmmfsw/coul/long 0.03794733 2.43950885
pair_coeff 4 11 lj/charmmfsw/coul/long 0.03346640 2.43950885
pair_coeff 5 5 lj/charmmfsw/coul/long 0.03200000 2.66967971
pair_coeff 5 6 lj/charmmfsw/coul/long 0.04233202 2.67301472
pair_coeff 5 7 lj/charmmfsw/coul/long 0.05656854 2.55020796
pair_coeff 5 8 lj/charmmfsw/coul/long 0.07840408 2.59007092
pair_coeff 5 9 lj/charmmfsw/coul/long 0.03836665 1.99088131
pair_coeff 5 10 lj/charmmfsw/coul/long 0.03794733 2.43950885
pair_coeff 5 11 lj/charmmfsw/coul/long 0.03346640 2.43950885
pair_coeff 6 6 lj/charmmfsw/coul/long 0.05600000 2.67634559
pair_coeff 6 7 lj/charmmfsw/coul/long 0.07483315 2.55369901
pair_coeff 6 8 lj/charmmfsw/coul/long 0.10371885 2.59350830
pair_coeff 6 9 lj/charmmfsw/coul/long 0.05075431 1.99535119
pair_coeff 6 10 lj/charmmfsw/coul/long 0.05019960 2.44315808
pair_coeff 6 11 lj/charmmfsw/coul/long 0.04427189 2.44315808
pair_coeff 7 7 lj/charmmfsw/coul/long 0.10000000 2.42485701
pair_coeff 7 8 lj/charmmfsw/coul/long 0.13860014 2.46674649
pair_coeff 7 9 lj/charmmfsw/coul/long 0.06782330 1.82756102
pair_coeff 7 10 lj/charmmfsw/coul/long 0.06708204 2.30815388
pair_coeff 7 11 lj/charmmfsw/coul/long 0.05916080 2.30815388
pair_coeff 8 8 lj/charmmfsw/coul/long 0.19210000 2.50793639
pair_coeff 8 9 lj/charmmfsw/coul/long 0.09400319 1.88278676
pair_coeff 8 10 lj/charmmfsw/coul/long 0.09297580 2.35212267
pair_coeff 8 11 lj/charmmfsw/coul/long 0.08199695 2.35212267
pair_coeff 9 9 lj/charmmfsw/coul/long 0.04600000 0.89444231
pair_coeff 9 10 lj/charmmfsw/coul/long 0.04549725 1.66961735
pair_coeff 9 11 lj/charmmfsw/coul/long 0.04012481 1.66961735
pair_coeff 10 10 lj/charmmfsw/coul/long 0.04500000 2.18522702
pair_coeff 10 11 lj/charmmfsw/coul/long 0.03968627 2.18522702
pair_coeff 11 11 lj/charmmfsw/coul/long 0.03500000 2.18522702
neighbor 2 bin
neigh_modify delay 5 every 1
thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol etail density
thermo_modify line multi
thermo 10
dump 3 all xyz ${xyz_dump_rate} traj_sim_sug.xyz
write_data output.data
timestep 10.0
min_style fire
minimize 0.00000001 0.0000000001 15000 15000
reset_timestep 0
fix 1 all shake 1e-6 500 0 m 1.008 b 1 a 1 13
fix 2 all nvt temp 300.0 300.0 100.0
run 1000000
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