[gmx-users] chloroform - oplsaa

The error message already tells you what is going wrong: Invalid order for directive atomtypes, file ""/usr/local/gromacs/share/gromacs/top/chcl3.itp"", line 1 so what is the first line from /usr/local/gromacs/share/gromacs/top/chcl3.itp ? It's [ atomtypes ] This is a parameter definition and sh

[gmx-users] chloroform - oplsaa

Hi all, I'm trying to run a simulation of a phenol in chloroform with the oplsaa forcefield. I've downloaded the chloroform box from gromacs and added the files to the top folder. Everything is fine till I run grompp which says: Fatal error: Invalid order for directive atomtypes, file ""/usr/l