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.
Mark
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