post processing help

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1

Dear LAMMPS users,

I have ran a simulation for 10 ns, containing two organic molecules in 1000 water molecules. potential energy is contributed by

organic-organic, water-water, organic-water.

I want to separate them using rerun command. how can i do that… can anyone help in this regard.

organic molecules ( atomid 1 to 100) and water ( 101 to 3100)

Thanks

spandana

2

Dear LAMMPS users,

I have ran a simulation for 10 ns, containing two organic molecules in 1000
water molecules. potential energy is contributed by

organic-organic, water-water, organic-water.

I want to separate them using rerun command. how can i do that.. can anyone
help in this regard.

look through the documentation about using compute group/group. it is
pretty straightforward.

axel.

3

Thanks Axel sir,

First I am learning to execute rerun command, and could me change in poteng from initial run at third or fourth decimal.

Is this fine or am I doing any wrong.

rerun dump.lammps every 1 dump x y z

Thanks

spandana

4

Thanks Axel sir,

First I am learning to execute rerun command, and could me change in poteng
from initial run at third or fourth decimal.
Is this fine or am I doing any wrong.

how should i know?

things don't get any more right or wrong because i say so. you have to
convince yourself. build a test system, make some hypothesis why this
difference could happen, check it out (by hand) and then you don't
need anybody else.

axel.