Recently, I am trying to use the parameters in Forcite to reproduce the result of calculation on MATLAB.
However, I can not understand the rules of equivalencing. The problem is that I do not understand how it works to identify if the parameters "match" to our goal. In addition, I do not understand how does the numbers of bond type(last column) to match the following table:
~ ~ ! Any bond
- ~ ! Single bond
: ~ ! Aromatic bond
= ~ ! Double bond
# ~ ! Triple bond
As Figure 4. shows the bond equivalence table for pcff.off is simple having only two levels, the first being a specific description of the bond and the second being the first (and only) equivalence level. So, suppose, for example, a model contains a bond term that is described by the type sequence c5:c5 bond (that is, two c5 atoms connected by an aromatic bond), but the forcefield contains only a "cp_", "~", "cp_" bond term, then, based on the tables in Figures 3 and 4, the following search pattern would be followed:
Step down : search pattern : result
1 1 1 cp : cp - no match
1 1 2 cp ~ cp - no match
2 2 2 cp_ ~ cp_ - found match
>>>>>> How does it to be found match or no match?
And Why does the last number 1 match to the bond type ":" and the number 2 match to the "~" ?
Thank you.