[gmx-users] How to calculate magnesium (MG) parameters for gbsa.itp

Hassan Aaryapour hassan.gromacs at gmail.com
Mon Jul 20 01:33:28 CEST 2015

Dear Gromacs Users,
I have taken error below after runnig:
"gmx grompp -f md-implicit-gpu.mdp -c conf.gro -p topol.top -n index.ndx -o

GB parameter(s) missing or negative for atom type 'MG'
Fatal error:
Can't do GB electrostatics; the implicit_genborn_params section of the
forcefield is missing parameters for 1 atomtypes or they might be negative.

How can I calculate Magnesium (MG) parameters for gbsa.itp in implicit
simulation? I would greatly appreciate if anyone could kindly help me.

Best Wishes

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