santosh naik wrote:
grompp -f em.mdp -c 5/out5.gro -p 1/out1.top -o 6/out6.tpr
here the programme was failed showing the error
Fatal error:
No such moleculetype Na
i have checked the ions .itp
its having the information Na atom than why its showing this i could
n't understand
can any one help me over this here i have attatched my out6.gro file
and the top file
gromacs is telling you the force field you are using doesn't have a
molecule type of Na. This is distinct from an atom type of Na. Some
force fields use SOD for the molecule type for sodium ions. Go and check
the ions.itp file and adjust accordingly.
Adriana's reply might suggest why your minimization failed. Personally I
wouldn't bother with PME for minimization, but I don't know whether
switching to cut-off will help you.
Mark
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