[gmx-users] error: moleculetype not found!

Rahul Karyappa r.karyappa at ncl.res.in
Thu Dec 29 14:37:04 CET 2005

Dear all,

   I have all the necessary files i.e. .gro, .top and .mdp;
to run the MD simulation. But when I ran grompp command it gave me
error that moleculetype not found. But I checked all the files and
everywhere I have used the same moleculetype.

My .top and .itp files looks like as follows:


#include "ffgmx.itp"

#include "UNK.itp"

#include "spc.itp"   

#include "ions.itp"

[ system ]

; Name

UNK in water  

[ molecules ]

UNK     1

Na      16

SOL     2144 



; name  nrexcl

UNK      3

[ atoms ]

; nr    type   resnr  
residu     atom  
cgnr     charge      mass

  1     AL1   
1        UNK
1      1.450     

  2     SI1   
1         UNK
1      1.100     

Why it is giving this error? Please help me out.

Thanking you in advance.

Rahul Karyappa

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