RE: [gmx-users] REMD question

to be at the equilibrium volume for your system and temperature choice, which will require equilibration at constant pressure. On Mon, May 28, 2012 at 4:37 PM, Nathalia Garces natsgar...@gmail.com wrote: Dear Gromacs Users, We are implementing REMD method in Gromacs in protein folding, in your web page you

[gmx-users] REMD question

Dear Gromacs Users, We are implementing REMD method in Gromacs in protein folding, in your web page you give some steps that don´t mention any step about NPT stabilization. This step is necessary to run REMD simulations? Thank you in advance, Nathalia -- gmx-users mailing list

[gmx-users] analysis pdb file

Good Day, I ran a molecular dynamic simulation for over a month and I gathered the .pdb file containing the molecular structure at the end of the simulation. I can see the final configuration using a pdb viewer but I would like to know if it is possible (without redoing the simulation) to obtain

[gmx-users] using gromacs with an specific GCC

Good morning, I'm trying to use Scientific Linux 5.5 to run Gromacs 4.5.4. The problem is that the default version of gcc in this distribution is 4.1, which is broken for Gromacs!! I can install a newer version of gcc in compatible mode with gcc 4.1, but the last one will still be the default.

[gmx-users] Installation gromacs in Scientific Linux

, Nathalia Garces -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send

[gmx-users] mdrun-gpu

Hello, I want to know if it is possible to use mdrun-gpu with the command -multi, meaning to use GPUs using paralell simulation. When I used it (mdrun-gpu -multi 2 -replex 2 ), it appears me an error shown bellow * Fatal error: This binary is compiled without MPI support, can not do multiple