Incompatibility between tip5p.gro and tip5p.itp
It seems to me that there's an incongruity between the two files (tip5p.gro and tip5p.itp) about atom
names: a H2O molecule is described with 5 sites in both cases, but in tip5p.gro the sequence is:
H1, H2, OL1, OL2, O
while in tip5p.itp is
O, H1, H2, OL1, OL2
This cause a mismatch during the preprocessing with GROMPP.
How can I generate a new .gro file with a correct atomic order?