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Re: [lammps-users] (no subject)

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 23 Aug 2017 07:13:34 -0400

On Wed, Aug 23, 2017 at 12:47 AM, sanchari bhatt <sanchari789byc@...24...> wrote:
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 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.



is there any provision in lammps to do so??

Dr. Axel Kohlmeyer  akohlmey@...92......
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.