[gmx-users] error regarding NA+ atom

Mark Abraham Mark.Abraham at anu.edu.au
Thu Aug 23 05:27:32 CEST 2007

vijay kumar hinge vijay wrote:
> Respected sir/madem,
> i am using gromacs - 3.1.4  version on sunsolaris platform.i got error 
> at position restrain at grompp step ,telling dat  NO SUCH MOLECULE TYPE 
> NA+(both are in caps).beofre dat the error which i got , ihv done 
> following steps
> 1.first i hv excuted pdb2gmx command den i noted down the charge which 
> given as out put.charge is -1
> 2.after editconf(-d 0.9),genbox ,energy minimization(grompp,mdrun)  i 
> had manipulated da  .top file by adding #include 'ions.itp,removed one 
> water molecloe from SOL and added NA+     1 at da end of topology file .
> den i got error after runing da grompp of position restrain ,and i had 
> changed pr.mdp file ,in that i was added da SOL,0.1,300 (temp)
> thanking u for ur patiency

Please use correctly spelled English. Science, and in particular 
computational science is an exact and exacting discipline. Communicating 
requires care to achieve clarity. If you don't take the time to ensure 
your meaning is clear, I might not be going to bother to take the time 
to make any meaning clear :-)

Don't use non-standard abbrevations, and do check your spelling.


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