Re: Questions for EDA-FF analysis

dummy@example.com (sobereva) — Thu, 09 Oct 2025 13:54:23 +0000

1 In this case you should use UFF atomic type, simply use UF as atomic type name. In Section 3.24.1 of Multiwfn manual you can find the following statement:

The unique advantage of UFF is that it covers almost entire periodic table. Considering this, I designed a trick in Multiwfn: If you are using AMBER/GAFF, when atom type is written as UF, then UFF vdW parameter will be employed. This treatment greatly extends the application scope of AMBER and GAFF.

2 CHELPG and MK work equally well, you can use either one.

Questions for EDA-FF analysis

dummy@example.com (wham09) — Thu, 09 Oct 2025 09:19:14 +0000

Dear all,

I have two questions about EDA-FF analysis.

1. I'm having a trouble constructing molecule type files. For certain elements (in my case, boron, phosphorus, and palladium) I cannot find the corresponding AMBER or GAFF types. These only appear as "?" in gaussview.

2. For atomic charges, are there any selection criteria for CHELPG versus MK charges?

Thank you very much in advance.