hello users!!
i want to add water molecules in ionicliquid i am using molecule command to add water molecule but unable to add fix shake as because
i am using fix shake fix SHAKE all shake 0.0001 20 0 b 5 6 7 for my ionicliquid now unable to use again this fix shake for water molecule
fix water_shake all shake 0.0001 20 0 b 1 a 1 mol H2O
Shake Flags
1 1
2 1
3 1
Shake Atoms
1 1 2 3
2 1 2 3
3 1 2 3
Shake Bond Types
1 1 1 1
2 1 1 1
3 1 1 1
what shall i do to add both this commands…as i needed to add both for my ionicliquid and water.
ERROR: More than one fix shake (…/fix_shake.cpp:321)
is there any provision in lammps to do so??
Please check the doc page again
syntax for fix SHAKE: fix ID group-ID style tol iter N constraint values … keyword value …
You can use group to separate ionic-liquid and water, then apply utilize that group ID separately.
In your case, you apply both fixes on the same group as highlighted(i.e. all group) that’s why lammps gave that error message.
hello users!!
i want to add water molecules in ionicliquid i am using molecule command
to add water molecule but unable to add fix shake as because
i am using fix shake fix SHAKE all shake 0.0001 20 0 b 5 6 7 for my
ionicliquid now unable to use again this fix shake for water molecule
fix water_shake all shake 0.0001 20 0 b 1 a 1 mol H2O
Shake Flags
1 1
2 1
3 1
Shake Atoms
1 1 2 3
2 1 2 3
3 1 2 3
Shake Bond Types
1 1 1 1
2 1 1 1
3 1 1 1
what shall i do to add both this commands...as i needed to add both for my
ionicliquid and water.
ERROR: More than one fix shake (../fix_shake.cpp:321)
the error message is clear. LAMMPS does not allow you to have more than
one fix shake instance active at any time.
so you must either combine the two fix shake commands into one, or use a
different method to keep your water molecules rigid, e.g. fix rigid/small.
axel.