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!