Re: [gmx-users] Pressure coupling problem

Hi Ben, I haven’t seen a response yet, so since I’ve encountered this type of thing before, I’ll chime in with my two cents. I’ve run into similar issues before, and it’s always turned out to be something with the way I set up the simulation. What I’ve found is that if things tend to explode

Re: [gmx-users] using GPU acceleration in gromacs

Thanks. Is there any way to check which release of GROMACS supports which architecture of NVIDIA GPUs. On Fri, May 24, 2019 at 4:48 PM Szilárd Páll wrote: > Note that if it is indeed a Quadro 5000 (not P5000, M5000, or K5000) you > will need an older GROMACS release as the architecture of that

Re: [gmx-users] using GPU acceleration in gromacs

Note that if it is indeed a Quadro 5000 (not P5000, M5000, or K5000) you will need an older GROMACS release as the architecture of that GPUs has been deprecated. -- Szilárd On Fri, May 24, 2019 at 8:59 AM Pragati Sharma wrote: > Hello users, > > I am trying to install gromacs-2019 on a HP

[gmx-users] Multisite ion of Mg in Gromacs

Dear GMX users, I want to use multisite ion model for Mg2+ and I follow the parameters set of the paper: https://pubs.acs.org/doi/10.1021/jp501737x Here they develop these parameters for Q package. In the Lennard-Jones potentials, they use Aij, Bij terms (eq. 1) while Gromacs use epsilon and sigma

Re: [gmx-users] using GPU acceleration in gromacs

Hello, the versions of GROMACS that are in the package repositories are not recommended for simulations, as most of the hardware specific optimizations and GPU support are turned off there. If you want to use GPU acceleration you'll need to compile GROMACS yourself following the instructions