I'm interested in polar compounds in which there is a significant contribution of covalence, for example alkaline earth metal halides.
I would recommend trying the AMOEBA polarizable force field implemented in the TINKER program package (http://dasher.wustl.edu/ffe/).
I would recommend trying the AMOEBA polarizable force field implemented in the TINKER program package (http://dasher.wustl.edu/ffe/).
I also suggest some polarized force field parameters that developed recently
I would also suggest using the AMOEBA force field. Strongly polar interactions can be reproduced with improved accuracy in the electrostatic term relative to simple point charge models (AMOEBA includes a charge, a dipole and a quadrupole on each atom). Polarization can be expected to be important as well (e.g. for heavy elements in the cases you suggest) and in such cases the self consistent treatment in AMOEBA will be useful. One term which will be lacking in most FF, including AMOEBA, is charge transfer.
The answer depends on the physical state in which you want to do your calculations. In water solution you get salt dissociation. In solid sate you do not have to face this issue. Nevertheless, AMOEBA could be a good bet if computer time is no problem
Fredy Sussman
@Gilles Ohanessian
Charge transfer concerns me. But first of all I care about geometry, as well as interaction between mixtures of organic and inorganic.
Dear Alexey,
Forece Field proposals are fine. I recomend you to test different simulation parameters with the known structure most similar to your system, in order to find the best conditions for energy estimation.
Good luck !
I'd consider a polarizable force field. Consider a comparative study with AMOEBA and COMPASS.
I used OPLS-AA on Schrodinger MacroModel with good correlations with experimental data on a- and b-cyclodextrin complexes with n-alkyl carboxylic acids and n-alkyl p-hydroxy benzoates. A molecular mechanics study of 1:1 and 1:2 associations, Antonio C.S. Lino , Yuji Takahata and Carlos Jaime. It is very interesting to see the hydrophobic effect with the along of carbon numbers.
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