[gmx-users] Membrane protein MD Simulation

[Mark Abraham]

Behnoush Zare wrote:
> Dear Mark,
> Sorry about that mistake, the popc.itp file is began with these 3 lines:
> 
> ;[ moleculetype ]

This is a comment before a directive that tells grompp that this is 
going to be a new molecule type. Hence, it thinks it's in the old one, 
and that this should be part of the preceding "[ dihedrals ]" section.

> ; Name   nrexcl
> POPC     3
> 
> the error is:
> ERROR 1 [file "popc.itp", line 3]:
>   Incorrect number of atomtypes for dihedral (1 instead of 2 or 4)
> 
> Fatal error:
> Bonded/nonbonded atom type '1' not found! 
> 
> What is the relation between  nrexcl and that fatal error?

Chapter five.

Mark