V2+的参数可以获得H3VO4等分子的参数吗

孙宝刚

   在一片文献中看到基于Merz的V2+的参数，做了V3+、VO2+等的参数MD模拟。所以想问一下基于V2+的参数可以获得H3VO4等分子的参数吗，该怎么做。
“ Because the objective of this project was to obtain qualitative information about vanadium ion transport, previously developed parameters for water, ions, and zeolite membranes were used and can be seen in Tables 2 and 3. The water was modeled using the simple point charge (SPC) model,while the zeolite was modeled with parameters from Lee et al.The parameters for the various vanadium ions were taken from previous studies as was the model for the hydronium ion. Lorenz-Berthelot mixing rules were used for cross interactions between different sites. Harmonic potentials were also used to model intramolecular bonds and angles.”

sobereva

顶多用它的范德华参数。成键相关的参数，以及原子电荷，都需要对当前体系重新获得