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
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