[gmx-users] grompp gives "no molecules were defined in the system"
Marysa van den Berg
mvdberg1986 at hotmail.com
Thu Jan 28 19:16:19 CET 2010
The number of atoms in the second line of my .gro file are correct, I checked that.
This is what my topology file says in the beginning:
[ moleculetype ]
; Name nrexcl
No changes here after the solvation.
At the end after the [ atoms ] directive:
; Include Position restraint file
; Strong po
sition restraints for InflateGro
; Include DPPC chain topology
; Include water topology
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
; Include generic topology for ions
[ system ]
[ molecules ]
; Compound #mols
The only thing in the topology that changed after the solvation, was adding the watermolecules in the [ molecules ] section (SOL 48333)
What could be the problem?
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