Simulation of H2 with two sites model

DL_POLY
1

Dear Scientists,

I am trying to simulate the behaviour of H2 in a brine. The H2 was modelled with a two-site LJ model in the literature. However, no force parameter was introduced for the bond between two hydrogens in the H2 molecular.
In this case, without bond force parameters, how to set the simulation to remain the topology of the H2 during the simulations?

Thanks,
Yongqiang

2

I would use a constraint.

Regards,
Alin

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3

Thanks, Dr Alin. Is it a constraint like the “SHAKE” algorithm?

4

yes. look in the manual how you setup one.

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5

Many thanks, Dr Alin. Just one more question, I got a suggestion to treat the H2 as “rigid”. What do you think of the constraint and rigid setting?

6

there are different things and both suppose to keep in this case a bond fixed. I will use constraints.

Regards,
Alin

Without Questions there are no Answers!