[Re: potential]

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1

sir
  bop (bond order parameter), actually already i used in my input script
SW(Stillinger-Weber) potential {it's pair_style sw & pair_coeff * *
si.sw Si} now i want to use bop for finding the structure of the system.
but we can't use 2 potential simultaneously, so is there any potential
available combination of both?? Any suggestion sir, for finding the
structure of system {i.e transformation from liquid to crystal} how the
structure change that i want?

untitled-[2] (2.85 KB)

2

additionally, you can try making the tables for the potentials. you can
look it up in the manual, the pair table style.

pablo

3

sir
bop (bond order parameter), actually already i used in my input script
SW(Stillinger-Weber) potential {it’s pair_style sw & pair_coeff * *
si.sw Si} now i want to use bop for finding the structure of the system.
but we can’t use 2 potential simultaneously, so is there any

Of course you can, if you use pair hybrid/overlay.

Ray

4

sir
  bop (bond order parameter), actually already i used in my input script
SW(Stillinger-Weber) potential {it's pair_style sw & pair_coeff * *
si.sw Si} now i want to use bop for finding the structure of the system.
but we can't use 2 potential simultaneously, so is there any potential
available combination of both??

you cannot "add" two potential types and expect a meaningful
answer.what you describe would be a completely new potential, which
would have to be parameterized from scratch as well. do you have any
precedent for this approach? any publication with parameters?

Any suggestion sir, for finding the
structure of system {i.e transformation from liquid to crystal} how the
structure change that i want?

now studying phase transitions with molecular dynamics simulations is
a whole new can of worms. this has been done a lot and is far from
trivial. please help yourself to a good reading of the available
published literature.

axel.

5

sir
  bop (bond order parameter), actually already i used in my input script
SW(Stillinger-Weber) potential {it's pair_style sw & pair_coeff * *
si.sw Si} now i want to use bop for finding the structure of the system.
but we can't use 2 potential simultaneously, so is there any

Of course you can, if you use pair hybrid/overlay.

but don't complain to us, if the resulting simulation blows up your
computer or - like - doesn't give you the kind of result you're hoping
for.

axel.

6

additionally, you can try making the tables for the potentials. you can
look it up in the manual, the pair table style.

tabulation only works for pairwise additive potentials. both SW and
BOP are manybody potentials and thus cannot be implemented this way.

axel.

7

oops sorry for the misguide then nlpingua

pablo