Hi, I’m a moltemplate user and trying to make LiTFSI data file using moltemplate to use OPLSAA force field.
My molecule has 6 types of atoms.
Li @atom:348
N @atom:193
O @atom:435
S @atom:434
C @atom:666
F @atom:667
So I assigned atom types each, but only ONE bonded interaction has an error.
It is S-N-S interaction.
They have bond type in the oplsaa.lt file, but they kept showing this error.
I checked every atom related to N because I thought N has some problems.
But none of atom types match with N, and when I erase S-N-S bonds, there’s no error.
Please help me with that. I’d appreciate it.
+) When I don’t use -checkff command to make data file, there’s a lack of one angle coefficient, but all bonds are contained in the file.
If it’s not really matter, I’ll ignore this error, but the angle information is of S-N-S bonds.