[gmx-users] error: moleculetype not found!

[Rahul Karyappa]

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:


.TOP FILE--

#include "ffgmx.itp"

#include "UNK.itp"

#include "spc.itp"   

#include "ions.itp"


[ system ]

; Name

UNK in water  


[ molecules ]

UNK     1

Na      16

SOL     2144 


.ITP FILE--


[moleculetype]

; name  nrexcl

UNK      3


[ atoms ]

; nr    type   resnr  
residu     atom  
cgnr     charge      mass

  1     AL1   
1        UNK
     AL1      
1      1.450     
26.9815

  2     SI1   
1         UNK
     SI1      
1      1.100     
28.0855


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

Thanking you in advance.


Rahul Karyappa


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