[gmx-users] Adding ion to equilibrated system using genion...

Binbin Liu bmbbl at bmb.leeds.ac.uk
Tue Mar 1 19:37:19 CET 2005

Dear all,

I ran hundreds of ps equilibrium simulation on the system with the input file: 
'eqb.tpr' and the equilibrated configuration output from mdrun is 'eqb.gro'
Now I want to add an ion to 'eqb.gro' using genion. Certainly 'eqb.gro' 
couldnt be taken as the input to genion. The only input for genion is 
'eqb.tpr' file. 
My question is that because eqb.tpr only contains the configuration before the 
equilibrium, is it really correct that applying this file to generate an 
ion ?

Thank you


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