nvt/sllod for rigid molecules

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1

Hi,

I would like to perform a nvt/sllod simulation
in the strained, defroming box [shear strained]
but with rigid molecules;
As I understand both nvt/sllod and any of rigid
fixes perform integration so having them both
does not make much sense;
On the other hand fix shake allows only up to 4[3 ?]
"atoms" in a cluster and my molecules are a bit larger
[10 "atoms"/grains];

Is there any other command that would let me
rigidify molecule and perform nvt/sllod ?

[at the moment i am thinking of making my single
molecule partially rigid, that is built of rigid
clusters or applying strong potentials on its
hmm.. possible degrees of freedom; but maybe
i am missing sth else..?]

kind regards
magdalena

2

Do you have a background fluid? If so, you
can do fix rigid on the molecules and nvt/sllod
on the solvent, and fix deform to re-shape the
box.

If you just have rigid molecules, then you could
try fix rigid and fix deform remap x, which might
effectively move the molecules with the
deforming box. In principle fix rigid/nvt could
allow use of compute temp/deform as its
temperature which would account for the shearing
box, but it would have to be extended to do this.

I imagine the SLLOD correction to fix nvt is small
for large rigid bodies.

Steve