... | ... | @@ -67,270 +67,541 @@ Orientation restraints |
|
|
## LAMMPS
|
|
|
|
|
|
### Pair_style potentials
|
|
|
|
|
|
none
|
|
|
|
|
|
zero
|
|
|
|
|
|
hybrid
|
|
|
|
|
|
hybrid/overlay
|
|
|
|
|
|
adp
|
|
|
|
|
|
airebo
|
|
|
|
|
|
airebo/morse
|
|
|
|
|
|
beck
|
|
|
|
|
|
body
|
|
|
|
|
|
bop
|
|
|
|
|
|
born
|
|
|
|
|
|
born/coul/long
|
|
|
|
|
|
born/coul/long/cs
|
|
|
|
|
|
born/coul/msm
|
|
|
|
|
|
born/coul/wolf
|
|
|
|
|
|
brownian
|
|
|
|
|
|
brownian/poly
|
|
|
|
|
|
buck
|
|
|
|
|
|
buck/coul/cut
|
|
|
|
|
|
buck/coul/long
|
|
|
|
|
|
buck/coul/long/cs
|
|
|
|
|
|
buck/coul/msm
|
|
|
|
|
|
buck/long/coul/long
|
|
|
|
|
|
colloid
|
|
|
|
|
|
comb
|
|
|
|
|
|
comb3
|
|
|
|
|
|
coul/cut
|
|
|
|
|
|
coul/debye
|
|
|
|
|
|
coul/dsf
|
|
|
|
|
|
coul/long
|
|
|
|
|
|
coul/long/cs
|
|
|
|
|
|
coul/msm
|
|
|
|
|
|
coul/streitz
|
|
|
|
|
|
coul/wolf
|
|
|
|
|
|
dpd
|
|
|
|
|
|
dpd/tstat
|
|
|
|
|
|
dsmc
|
|
|
|
|
|
eam
|
|
|
|
|
|
eam/alloy
|
|
|
|
|
|
eam/fs
|
|
|
|
|
|
eim
|
|
|
|
|
|
gauss
|
|
|
|
|
|
gayberne
|
|
|
|
|
|
gran/hertz/history
|
|
|
|
|
|
gran/hooke
|
|
|
|
|
|
gran/hooke/history
|
|
|
|
|
|
hbond/dreiding/lj
|
|
|
|
|
|
hbond/dreiding/morse
|
|
|
|
|
|
kim
|
|
|
|
|
|
lcbop
|
|
|
|
|
|
line/lj
|
|
|
|
|
|
lj/charmm/coul/charmm
|
|
|
|
|
|
lj/charmm/coul/charmm/implicit
|
|
|
|
|
|
lj/charmm/coul/long
|
|
|
|
|
|
lj/charmm/coul/msm
|
|
|
|
|
|
lj/class2
|
|
|
|
|
|
lj/class2/coul/cut
|
|
|
|
|
|
lj/class2/coul/long
|
|
|
|
|
|
lj/cubic
|
|
|
|
|
|
lj/cut
|
|
|
|
|
|
lj/cut/coul/cut
|
|
|
|
|
|
lj/cut/coul/debye
|
|
|
|
|
|
lj/cut/coul/dsf
|
|
|
|
|
|
lj/cut/coul/long
|
|
|
|
|
|
lj/cut/coul/long/cs
|
|
|
|
|
|
lj/cut/coul/msm
|
|
|
|
|
|
lj/cut/dipole/cut
|
|
|
|
|
|
lj/cut/dipole/long
|
|
|
|
|
|
lj/cut/tip4p/cut
|
|
|
|
|
|
lj/cut/tip4p/long
|
|
|
|
|
|
lj/expand
|
|
|
|
|
|
lj/gromacs
|
|
|
|
|
|
lj/gromacs/coul/gromacs
|
|
|
|
|
|
lj/long/coul/long
|
|
|
|
|
|
lj/long/dipole/long
|
|
|
|
|
|
lj/long/tip4p/long
|
|
|
|
|
|
lj/smooth
|
|
|
|
|
|
lj/smooth/linear
|
|
|
|
|
|
lj96/cut
|
|
|
|
|
|
lubricate
|
|
|
|
|
|
lubricate/poly
|
|
|
|
|
|
lubricateU
|
|
|
|
|
|
lubricateU/poly
|
|
|
|
|
|
meam
|
|
|
|
|
|
mie/cut
|
|
|
|
|
|
morse
|
|
|
|
|
|
nb3b/harmonic
|
|
|
|
|
|
nm/cut
|
|
|
|
|
|
nm/cut/coul/cut
|
|
|
|
|
|
nm/cut/coul/long
|
|
|
|
|
|
peri/eps
|
|
|
|
|
|
peri/lps
|
|
|
|
|
|
peri/pmb
|
|
|
|
|
|
peri/ves
|
|
|
|
|
|
polymorphic
|
|
|
|
|
|
reax
|
|
|
|
|
|
rebo
|
|
|
|
|
|
resquared
|
|
|
|
|
|
snap
|
|
|
|
|
|
soft
|
|
|
|
|
|
sw
|
|
|
|
|
|
table
|
|
|
|
|
|
tersoff
|
|
|
|
|
|
tersoff/mod
|
|
|
|
|
|
tersoff/zbl
|
|
|
|
|
|
tip4p/cut
|
|
|
|
|
|
tip4p/long
|
|
|
|
|
|
tri/lj
|
|
|
|
|
|
vashishta
|
|
|
|
|
|
vashishta/table
|
|
|
|
|
|
yukawa
|
|
|
|
|
|
yukawa/colloid
|
|
|
|
|
|
zbl
|
|
|
|
|
|
|
|
|
|
|
|
#### USER:
|
|
|
|
|
|
awpmd/cut
|
|
|
|
|
|
buck/mdf
|
|
|
|
|
|
coul/cut/soft
|
|
|
|
|
|
coul/diel
|
|
|
|
|
|
coul/long/soft
|
|
|
|
|
|
dpd/fdt
|
|
|
|
|
|
dpd/fdt/energy
|
|
|
|
|
|
eam/cd
|
|
|
|
|
|
edip
|
|
|
|
|
|
eff/cut
|
|
|
|
|
|
exp6/rx
|
|
|
|
|
|
gauss/cut
|
|
|
|
|
|
lennard/mdf
|
|
|
|
|
|
list
|
|
|
|
|
|
lj/charmm/coul/long/soft
|
|
|
|
|
|
lj/cut/coul/cut/soft
|
|
|
|
|
|
lj/cut/coul/long/soft
|
|
|
|
|
|
lj/cut/dipole/sf
|
|
|
|
|
|
lj/cut/soft
|
|
|
|
|
|
lj/cut/thole/long
|
|
|
|
|
|
lj/cut/tip4p/long/soft
|
|
|
|
|
|
lj/mdf
|
|
|
|
|
|
lj/sdk
|
|
|
|
|
|
lj/sdk/coul/long
|
|
|
|
|
|
lj/sdk/coul/msm
|
|
|
|
|
|
lj/sf
|
|
|
|
|
|
meam/spline
|
|
|
|
|
|
meam/sw/spline
|
|
|
|
|
|
mgpt
|
|
|
|
|
|
morse/smooth/linear
|
|
|
|
|
|
morse/soft
|
|
|
|
|
|
multi/lucy
|
|
|
|
|
|
multi/lucy/rx
|
|
|
|
|
|
quip
|
|
|
|
|
|
reax/c
|
|
|
|
|
|
smd/hertz
|
|
|
|
|
|
smd/tlsph
|
|
|
|
|
|
smd/triangulated/surface
|
|
|
|
|
|
smd/ulsph
|
|
|
|
|
|
smtbq
|
|
|
|
|
|
sph/heatconduction
|
|
|
|
|
|
sph/idealgas
|
|
|
|
|
|
sph/lj
|
|
|
|
|
|
sph/rhosum
|
|
|
|
|
|
sph/taitwater
|
|
|
|
|
|
sph/taitwater/morris
|
|
|
|
|
|
srp
|
|
|
|
|
|
table/rx
|
|
|
|
|
|
tersoff/table
|
|
|
|
|
|
thole
|
|
|
|
|
|
tip4p/long/soft
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
### Bond_style potentials
|
|
|
|
|
|
|
|
|
|
|
|
none
|
|
|
|
|
|
zero
|
|
|
|
|
|
hybrid
|
|
|
|
|
|
class2
|
|
|
|
|
|
fene
|
|
|
|
|
|
fene/expand
|
|
|
|
|
|
harmonic
|
|
|
|
|
|
morse
|
|
|
|
|
|
nonlinear
|
|
|
|
|
|
quartic
|
|
|
|
|
|
table
|
|
|
|
|
|
|
|
|
|
|
|
#### USER:
|
|
|
|
|
|
harmonic/shift
|
|
|
|
|
|
harmonic/shift/cut
|
|
|
|
|
|
|
|
|
|
|
|
### Angle_style potentials
|
|
|
|
|
|
|
|
|
|
|
|
none
|
|
|
|
|
|
zero
|
|
|
|
|
|
hybrid
|
|
|
|
|
|
charmm
|
|
|
|
|
|
class2
|
|
|
|
|
|
cosine
|
|
|
|
|
|
cosine/delta
|
|
|
|
|
|
cosine/periodic
|
|
|
|
|
|
cosine/squared
|
|
|
|
|
|
harmonic
|
|
|
|
|
|
table
|
|
|
|
|
|
|
|
|
|
|
|
#### USER:
|
|
|
|
|
|
cosine/shift
|
|
|
|
|
|
cosine/shift/exp
|
|
|
|
|
|
dipole
|
|
|
|
|
|
fourier
|
|
|
|
|
|
fourier/simple
|
|
|
|
|
|
quartic
|
|
|
|
|
|
sdk
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
### Dihedral_style potentials
|
|
|
|
|
|
|
|
|
|
|
|
none
|
|
|
|
|
|
zero
|
|
|
|
|
|
hybrid
|
|
|
|
|
|
charmm
|
|
|
|
|
|
class2
|
|
|
|
|
|
harmonic
|
|
|
|
|
|
helix
|
|
|
|
|
|
multi/harmonic
|
|
|
|
|
|
opls
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
#### USER:
|
|
|
|
|
|
cosine/shift/exp
|
|
|
|
|
|
fourier
|
|
|
|
|
|
nharmonic
|
|
|
|
|
|
quadratic
|
|
|
|
|
|
spherical
|
|
|
|
|
|
table
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
### Improper_style potentials
|
|
|
|
|
|
|
|
|
|
|
|
none
|
|
|
|
|
|
zero
|
|
|
|
|
|
hybrid
|
|
|
|
|
|
class2
|
|
|
|
|
|
cvff
|
|
|
|
|
|
harmonic
|
|
|
|
|
|
umbrella
|
|
|
|
|
|
|
|
|
|
|
|
#### USER:
|
|
|
|
|
|
cossq
|
|
|
|
|
|
distance
|
|
|
|
|
|
fourier
|
|
|
|
|
|
ring
|
|
|
|
|
|
|
|
|
|
|
|
Kspace solvers
|
|
|
|
|
|
|
|
|
|
|
|
ewald
|
|
|
|
|
|
ewald/disp
|
|
|
|
|
|
msm
|
|
|
|
|
|
msm/cg
|
|
|
|
|
|
pppm
|
|
|
|
|
|
pppm/cg
|
|
|
|
|
|
pppm/disp
|
|
|
|
|
|
pppm/disp/tip4p
|
|
|
|
|
|
pppm/stagger
|
|
|
|
|
|
pppm/tip4p
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|