Multiwfn forum

Also, I had another question:

So, when -1 = UFF and molecule.txt is like this:

-0.45
0.138
0.15
0.145

and, when -1 = AMBER99 & GAFF and molecule.txt file is like this:

UF -0.45
UF 0.138
UF 0.15
UF 0.145

I get different answers for both cases. I should be getting the same answer, correct?

I look forward to hearing from you soon.

Thank you!

Thanks for the prompt reply, I appreciate it.

I did try to reproduce it and it worked.

The structure file I load is a PDB file like this:

ATOM 515 4H54 MOL 2 9.449 28.801 25.803 1.00 27.40 H
ATOM 516 5H54 MOL 2 10.702 28.949 24.819 1.00 27.40 H
ATOM 517 6H54 MOL 2 9.249 28.650 24.222 1.00 27.40 H
ATOM 518 Pd54 MOL 2 10.279 18.052 11.677 1.00 8.86 Pd2+

I get the following error: Error encountered while loading atom 517 in this file!

My molecule.txt (where the charges and types are written) was like this:

-0.45
0.138
0.15
0.145

This gives an error.

Now, it is like this:
UF -0.45
UF 0.138
UF 0.15
UF 0.145

This worked for me.

But, is this correct?

I look forward to hearing from you soon.

Thank you!