[gmx-users] Invallid order of atomtypes

[Sergio Manzetti]

Hi, I Have an itp file with the given first part: 


[ moleculetype ] 
; Name nrexcl 
mols 3 

[ atomtypes ] 
; name at.num mass charge ptype sigma epsilon 
CR 6 12.0110 0.0 A 0.387541 0.230120 
F 9 18.9984 0.0 A 0.290433 0.564840 
SO2 16 32.0660 0.0 A 0.374177 1.966480 
O2CM 8 15.9994 0.0 A 0.302905 0.502080 


[ pairtypes ] 
; i j func sigma1-4 epsilon1-4 ; THESE ARE 1-4 INTERACTIONS 
CR CR 1 0.338541 0.041840 
CR F 1 0.314487 0.153730 
CR SO2 1 0.356359 0.286841 
CR O2CM 1 0.320723 0.144938 

[ atoms ] 
; nr type resnr resid atom cgnr charge mass 
..... 


and the top file looks like: 

#include "zinc_mols.itp" 
#include "/usr/share/gromacs/top/charmm27.ff/forcefield.itp" 
#include "spc.itp" 

[ system ] 
MOLS in water and 

[ molecules ] 
; Compound nmols 
MOLS 201 
SOL 10719 


However, at grompp I get: 

Fatal error: 
Syntax error - File zinc_pfos.itp, line 7 
Last line read: 
'[ moleculetype ]' 
Invalid order for directive moleculetype 


I have checked http://www.gromacs.org/Documentation/Errors#Invalid_order_for_directive_xxx 

but the top file is fine, accordingly 



Sergio Manzetti 

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