Non-Periodic Boundary with Oplsaa force field and kspace_style MSM

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1

Dear all
i modeled my structure using Moltemplate. i am just trying to my simulation with kspace_style MSM to enable non-periodic boundary condition but i got error “pair coeff hybrid has invalid style”
my input script is as follows

units real
atom_style full
bond_style hybrid harmonic
angle_style hybrid harmonic
dihedral_style hybrid opls
improper_style hybrid harmonic
pair_style hybrid lj/cut/coul/msm 10.0 10.0
pair_modify mix geometric
special_bonds lj/coul 0.0 0.0 0.5
kspace_style msm 0.0001

pair_coeff 1 1 lj/cut/coul/msm 0.066 3.5
…
pair_coeff 4 4 lj/cut/coul/msm 0.07 3.55
bond_coeff 1 harmonic 469.0 1.4
…
bond_coeff 7 harmonic 340.0 1.09
angle_coeff 1 harmonic 85.0 120.0
…
angle_coeff 15 harmonic 37.5 110.7
dihedral_coeff 1 opls 0.0 2.65 0.0 0.0
…
dihedral_coeff 37 opls 0.0 0.0 0.3 0.0
improper_coeff 1 harmonic 2.5 180

help me to sortout this issue

2

I don’t see a problem, but you haven’t provided your entire script.

Steve

PS: why use pair_style hybrid when you only have one style?

3

I don't see a problem, but you haven't provided your entire script.

Steve

PS: why use pair_style hybrid when you only have one style?

steve, this is a "feature" of moltemplate.

axel.

4

Thanks Steve
i am attatching the script and related files.
when i am using restart file for simulation, it is showing error
but when i used data file, it stops suddenly

6.restart (545 KB)

6.data (544 KB)

pull.in (1.54 KB)

system.in.charges (83 Bytes)

system.in.init (339 Bytes)

system.in.settings (2.72 KB)

5

Perhaps it’s inappropriate to post a reply to such an old email. For the record, new versions of moltemplate no longer use “hybrid” force field styles by default (for OPLSAA). So, to other people who stumble across this post, this particular moltemplate issue should not be a problem any longer.

Hi

Andrew