Hi,
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
Protein 3
No changes here after the solvation.
At the end after the [ atoms ] directive:
; Include Position restraint file
#ifdef POSRES
#include "posre.itp"
#endif
; Strong po
sition restraints for InflateGro
#ifdef STRONG_POSRES
#include "strong_posre.itp"
endif
; Include DPPC chain topology
#include "dppc.itp"
; Include water topology
#include "spc.itp"
#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
#endif
; Include generic topology for ions
#include "ions.itp"
[ system ]
; Name
Protein
[ molecules ]
; Compound #mols
Protein 1
DPPC 242
SOL 48333
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?
Thanks,
Marysa
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