[gmx-users] Invalid order for directive defaults

[Atila Petrosian]

Dear Justin

Very thanks for your reply.

I created a new topol.top file as below:

1) I used once default directive.

2) I put cnt.itp file in working directory.

3) I copied pr.top and renamed it to topol.top. I added #include "cnt.itp"
in the end of topol.top file. I modified [ molecules ] directive.
------------------------------------------------------------------------------------------
begining of topol.top file is as follows:

; Include forcefield parameters
#include "charmm27.ff/forcefield.itp"

[ moleculetype ]
; Name            nrexcl
Protein_chain_A     3

[ atoms ]
.
.
.
.

end of com.top file is as follows:

; Include Position restraint file
#ifdef POSRES
#include "posre.itp"
#endif

#include "cnt.itp"

; Include water topology
#include "charmm27.ff/tip3p.itp"

#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
;  i funct       fcx        fcy        fcz
   1    1       1000       1000       1000
#endif

; Include topology for ions
#include "charmm27.ff/ions.itp"

[ system ]
; Name
Protein in water

[ molecules ]
; Compound        #mols
Protein_chain_A     1
CNT                 1
SOL              1388
-------------------------------------------------------------------------------------------
Previous error (Invalid order for directive defaults) was solved, but
When I used grompp -f minim.mdp -c system.gro -p topol.top -o minim.tpr,
I encountered with this error:

ERROR    1 [file cnt.itp, line 2861]:
  No default Angle types
.
.
.
.
.
.

ERROR 1218 [file cnt.itp, line 4078]:
  No default Angle types

Fatal error:
There were 1218 errors in input file(s).


Lines 2861-4078 are related to [ angles ] directive in cnt.itp file.
--------------------------------------------------------------------------------
How to solve this issue?

Any help will highly appreciated.