[gmx-users] Gromcas tutorial for Drug - Enzyme Complex

[Tanos C. C. França]

            Hi all,
            I am trying the GROMACS Tutorial for Drug – Enzyme Complex
to build a Cofactor – Enzyme complex but I am facing the following
problem: When I type “pdb2gmx –f trp.pdb –o trp.gro –p trp.top” GROMACS
give-me the following message: “Fatal error: Invalid order for directive
atoms, file “”drg.itp”” line 20”.  I took a look at this file but didn’t
find anything wrong. Does someone know how to solve this ? 
            Below is part of the file drg.itp
            Thanks in advance .
 
            Tanos C. C. Franca – PhD student
            Military Institute of Engineering – IME
            Rio de Janeiro - Brazil
 
 
 [ moleculetype ]
 ;name nrexcl
DRG      3
;       
;       
;       This file was generated by PRODRG version 270102
;       PRODRG written/copyrighted by Daan van Aalten
;       
;       Questions/comments to dava at davapc1.bioch.dundee.ac.uk
;       
;       When using this software in a publication, cite:
;       D.M.F. van Aalten, R. Bywater, J.B.C. Findlay, 
;       M. Hendlich, R.W.W. Hooft and G. Vriend, 
;       PRODRG, a program for generating molecular topologies
;       and unique molecular descriptors from coordinates
;       of small molecules.
;       Journal of Computer Aided Molecular Design (1996), 10, 255-262.
;       
;       
 [ atoms ]
 ;  nr  type resnr resid  atom  cgnr charge
     1    OA     1 DRG     OP3     1   -0.360
     2     P     1 DRG       P     1    0.990
     3    OM     1 DRG     OP1     1   -0.635
     4    OM     1 DRG     OP2     1   -0.635
     5    OA     1 DRG     OP4     1   -0.360
     6     C     1 DRG     C5A     2    0.000
     7    CB     1 DRG      C5     3    0.000
     8  CR61     1 DRG      C6     4    0.000
     9   NR6     1 DRG      N1     5    0.000
    10    CB     1 DRG      C2     6    0.000
    11   CH3     1 DRG     C2A     7    0.000
    12    CB     1 DRG      C3     8    0.150
    13    OA     1 DRG      O3     8   -0.548
    14    HO     1 DRG     HAA     8    0.398
    15    CB     1 DRG      C4     9    0.000
    16  CR61     1 DRG     C4A    10    0.000
    17     N     1 DRG       N    11    0.000
    18   CH2     1 DRG      CA    12    0.000
    19     C     1 DRG       C    13    0.270
    20    OM     1 DRG     OXT    13   -0.635
    21    OM     1 DRG       O    13   -0.635
 
 
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