H-bonds

Dear all
Which potential function could be used to described H-bonds? Give me some advise,tanks!

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Dear all
          Which potential function could be used to described H-bonds? Give
me some advise,tanks!

that is a badly posed question. hydrogen bonds are usually not
parameterized explicitly, but are part of the general parameterization
and effectively a side effect of the charge distribution assigned to
sited. the whole concept of hydrogen bonds is more that of a
phenomenological interpretation of observed behavior. if you go down
to the quantum mechanical description, there are only electrons
interacting with each other in the field of the atom cores.

that being said, the dreiding forcefield has explicit hydrogen bond
parameterizations and LAMMPS contains the suitable pair styles.

i suggest to do a proper survey of available force fields for your
specific application in the literature.

axel..

Tank you , Axel. I find that pair_style hbond/dreiding/lj command…After that ,how can I count up the number of hydrogen bonds? Thanks.


在 2015-04-22 21:13:37,"Axel Kohlmeyer" <[[email protected]](mailto:[email protected])> 写道:

Tank you , Axel. I find that pair_style hbond/dreiding/lj command…After that ,how can I count up the number of hydrogen bonds? Thanks.

How about you read the documentation yourself rather that having me quote it to you. All the details about how to use it is given there and at the pages linked to.

Axel.