[gmx-users] umbrella sampling on GPU

Hello, I am using Gromacs 4.5 to perform umbrella sampling on CPU. I know that right now the GPU implementation does not support any pull code. Is it going to be available soon? Are angular restraints going to be supported as well? Thank you -- Diana Fusco Graduate Student Computational

[gmx-users] umbrella sampling on GPU with Gromacs 4.6

Hello, I'd like to know if it is possible with Gromacs 4.6 to perform umbrella sampling using GPU with orientational restraints. If it is, can you give me a simple example of mdp file to see how it works? Thanks Diana -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org

Re: [gmx-users] umbrella sampling on GPU with Gromacs 4.6

Hi Justin, I have actually followed your tutorial to perform umbrella sampling on CPU and it worked great. Can I use the same file for GPU acceleration or I have to add some fields and commands? Thanks! Diana On 7/8/13 12:47 PM, Justin Lemkul wrote: On 7/8/13 12:08 PM, Diana Fusco wrote

Re: [gmx-users] umbrella sampling on GPU with Gromacs 4.6

Great, thanks! I'll give it a try. On 7/8/13 1:02 PM, Justin Lemkul wrote: On 7/8/13 12:58 PM, Justin Lemkul wrote: On 7/8/13 12:56 PM, Diana Fusco wrote: Hi Justin, I have actually followed your tutorial to perform umbrella sampling on CPU and it worked great. Can I use the same