[lammps-users] problem with fix shake

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1

Dear sir,

I have to use shake algorithm for alkanes(united atom model). But according to the lammps manual I cannot use fix shake for alkane chains like hexane or heptane. Is there any way out to do this? Any suggestions will be highly appreciated.

kind regards
srini

2

Nope. LAMMPS cannot apply SHAKE to a large extended body
like a polymer chain backbone. It's not a particularly parallel
algorithm.

Steve