Per atom energy of rigid water

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1

Hello,

    I tried to print per atom energy using TIP3P parameters of the
documentation per both flexible and rigid water. I used a

compute myPE all pe/atom

In the case of rigid water several atoms seem to have zero potential energy
whereas with flexible water I had no this feature. Is it expected?

Thanks a lot,

                             Aris

2

Hello,

    I tried to print per atom energy using TIP3P parameters of the
documentation per both flexible and rigid water. I used a

compute myPE all pe/atom

In the case of rigid water several atoms seem to have zero potential energy
whereas with flexible water I had no this feature. Is it expected?

there is too little information about your setup to give a definite
answer, but it should be obvious that in the case of rigid water you
have no contributions from bond and angle stretch potentials, but in
the case of flexible water you do.

axel.