When i am using a .itp file created by SwissParam for a small molecule, or even for other molecules with other topology generators for example, are atom numbers important?
To give more detail, i’m referring to atom numbers found in .itp file versus atom numbers found in .pdb file
In order for GROMACS to use the .itp file properly, i know that atom names must be the same as those in .pdb.
But comparing both files, the sequence of atoms is different. If i were to copy atom names over from .itp to .pdb, do i also have to rearrange the lines such that atom 1 in .itp is the same as atom 1 in .pdb?