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Hi,<BR>
<BR>
The number of atoms in the second line of my .gro file are correct, I checked that.<BR>
<BR>
This is what my topology file says in the beginning:<BR>
<BR><SPAN lang=N>
[ moleculetype ]<BR>
; Name nrexcl<BR>
Protein 3<BR>
<BR>
No changes here after the solvation.<BR>
<BR>
At the end after the [ atoms ] directive:<BR>
<BR><SPAN lang=N>
; Include Position restraint file<BR>
#ifdef POSRES<BR>
#include "posre.itp"<BR>
#endif<BR>
<BR>
; Strong po<BR>
sition restraints for InflateGro<BR>
#ifdef STRONG_POSRES<BR>
#include "strong_posre.itp"<BR>
endif<BR>
<BR>
; Include DPPC chain topology<BR>
#include "dppc.itp"<BR>
<BR>
; Include water topology<BR>
#include "spc.itp"<BR>
<BR>
#ifdef POSRES_WATER<BR>
; Position restraint for each water oxygen<BR>
[ position_restraints ]<BR>
; i funct fcx fcy fcz<BR>
1 1 1000 1000 1000<BR>
#endif<BR>
<BR>
; Include generic topology for ions<BR>
#include "ions.itp"<BR>
<BR>
[ system ]<BR>
; Name<BR>
Protein<BR>
<BR>
[ molecules ]<BR>
; Compound #mols<BR>
Protein 1<BR>
DPPC 242<BR>
SOL 48333<BR>
<BR>
The only thing in the topology that changed after the solvation, was adding the watermolecules in the [ molecules ] section (SOL 48333)<BR>
What could be the problem?<BR>
<BR>
Thanks,<BR>
<BR>
Marysa<BR></SPAN></SPAN> <br /><hr />Ontdek nu Windows phone. <a href='http://www.microsoft.com/windowsmobile/nl-nl/default.mspx' target='_new'>De smartphone van dit moment</a></body>
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