[gmx-users] Error - syntax

[Chang Woon Jang]

Dear Gromacs Users,

 I have two types of molecules. The topology file was separated by one
(topol.top) and two (DGA.itp, and J230.itp).

The format I made in topol.top is

#include "DGA.itp"
#include "J230.itp"

[ system ]
; Name
DGA and J230

[ molecules ]
; Compound        #mols
Other_chain_A      200
Other_chain_B      100

In the DGA.itp and J230.itp files, I formatted like but only difference
between DGA.itp and J230.tip is type (C and D) and mass.


[ defaults ]
; nbfunc    comb-rule   gen-pairs    fudgeLJ  fudgeQQ
  1             1                 no               0.0         0.0
[ atomtypes ]
; type    mass           charge     ptype             sigma       epsilon
 B         42.090999    0.000      A                    1.0000     1.0000
 A         151.185798  0.000      A                    1.0000     1.0000

[ molecuetype ]
Other_chain_A 3

[atoms]
; nr type resnr residue atom cgnr charge mass
1 A 1 RES A1 1 0.00000 151.185798
2 A 1 RES A2 2 0.00000 151.185798
3 B 1 RES B1 3 0.00000 42.080999

[ bonds ]
1 3    8   1   1.0 ; 1:bond:1
2 3    8   1   1.0 ; 1:bond:2

[ angles ]
1 3 2   8   1  1.0    ; 1:angle:1

An error says,

Fatal error:
Syntax error - file DGA.itp, line 1
Last line read:
' [ defaults ]'
invalid order for directive moleculetype
For more .....


I am trying to simulate a Coarse-grained model and the topology file was
created. I think that the formatting is correct following an example from
votca coarse graining tool. When I use two type of molecules in atomistic
scale, these separated topology files work fine.

Would you please what the correct format of this to be run?

Thank you very much for your advise.


Best regards,
Changwoon Jang,