[gmx-users] grompp error

Mark Abraham Mark.Abraham at anu.edu.au
Sun Jan 16 13:00:33 CET 2011

On 16/01/2011 7:09 PM, bharat gupta wrote:
> Hi
> I am using gromacs 4.5.3 ... I am using OPLSS force field in 
> simulation and while issuing grompp command for energy minimzation I 
> am getting an error "No molecule type NA+ exists" ... I used NA+ while 
> issuing genion command ..., can anybody tell me where am I going wrong??

Different force fields use different names for species. Look up 
$GMXLIB/oplsaa.ff/ions.itp to see how the molecules, residues and atoms 
should be named.


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