Re: [gmx-users] Atomtype 'sy' not found

Hi, There's also atomtypes.atp file in force fields that perhaps you need to adjust. Mark On Tue, Feb 13, 2018 at 10:40 AM wrote: > > Hi all, > >I was trying to pass a file through GROMACS using following command: > > > $gmx grompp -f minim_gmx5.mdp -c

[gmx-users] Atomtype 'sy' not found

Hi all, I was trying to pass a file through GROMACS using following command: $gmx grompp -f minim_gmx5.mdp -c Solv.gro -p topol.top -o ions.tpr Then the follwing error popped up: Atomtype sy not found This is due to the presence of sulphur atom in my drug molecule Zafirlukast. I

[gmx-users] Atomtype sy not found error

Hi all, I was trying to pass a file through GROMACS using following command: $gmx grompp -f minim_gmx5.mdp -c Solv.gro -p topol.top -o ions.tpr Then the follwing error popped up: Atomtype sy not found This is due to the presence of sulphur atom in my drug molecule Zafirlukast. I