On Mon, Dec 08, 2014, MOHD HOMAIDUR RAHMAN wrote:
> 1 Can I used the single calculated charge for cation with all different
> anion and vice-versa.
This is what most people in the field do. Since a given cation will interact
with many anions (even if they are all the same type), it's hard to see how
a cation-anion specific charge model could be constructed.
See Amber's tutorial A15 for an ionic liquid example, but note that the
tutorial should shows one example of creating force fields, not necessarily
the best way. For ammonium and imidazolium ions, there are lots of force
fields that have already been parameterized and tested, so you might want to
take advantage of a large amount of existing literature.
...good luck...dac
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Received on Mon Dec 08 2014 - 05:00:03 PST
