Re: [gmx-users] Ewald summation in 2 dimensions with correction

Hi, I tried using the regular PME method with and without corrections. The results don't depend on the choice of ewald-geometry at all! I used (Gromacs 5.1): wall-ewald-zfac = 3 ewald-geometry = 3d ; This prompts a warning because I am using 2 walls - 2d system. I forced this with maxwarn.

Re: [gmx-users] Metal interactions with proteins

On 11/15/17 6:44 AM, RAHUL SURESH wrote: Hello users I am performing Metal-protein interactions with Charmm36ff using gromacs. The metals under study are Cu and Ag in +2 state. Is it sufficient to add the topology,i.e the necessary parameters (LJ-potentials) in nonbonded.itp and ions.itp

[gmx-users] Metal interactions with proteins

Hello users I am performing Metal-protein interactions with Charmm36ff using gromacs. The metals under study are Cu and Ag in +2 state. Is it sufficient to add the topology,i.e the necessary parameters (LJ-potentials) in nonbonded.itp and ions.itp alone? In case of nonbonded.itp file, i find