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