On Thu, 2008-12-18 at 21:23 +0530, Manik Mayur wrote:
> I am not sure that mdrun_mpi or for that matter mdrun with options -np
> 2 -multi 1 (I have a core 2 duo machine) is actually running the
> process parallely, as the estimated time for completion for a
> simulation is the same as without.
You
I am not sure that mdrun_mpi or for that matter mdrun with options -np 2
-multi 1 (I have a core 2 duo machine) is actually running the process
parallely, as the estimated time for completion for a simulation is the same
as without.
I have built open-mpi library, so do I have to make some changes
On Thu, 2008-12-18 at 01:03 +0530, Chitrita Dutta Roy wrote:
> Can anyone give me a detailed notes on how to install gromacs 4 with
> mpi feature..I am using Intel Q9300 and fedora 10.It's very urgent as
> i am new to using gromacs plz give me as detailed note as possible..
Just install using yum:
Hi,
Please don't "top post", particularly when responding to multiple topics
in one email, as it makes it hard for people to understand the context
of your remarks. A better approach is to insert new paragraphs after the
text you refer to. You can also appear to be a more credible source of
g
U just have to modify the .top file, Just add the line "Na+ 2" at the
bottom of the file where u can find "SOL "and also u have
to substract 2 from the SOL number. Thats it.
Regarding MPI, if u r using MULTIPLE MACHINESthen MPI is useful
otherwise , if u r using single machine wit
From genion -h:
"genion replaces solvent molecules by monoatomic ions at the position of the
first atoms with the most favorable electrostatic potential or at random."
That would explain how genion works, and what you must do to update the topology
correctly. If you have added 2 NA+, then you
What exactly Do we need to change in the topology file suppose if we add 2
NA+ ions in the system..???
On Thu, Dec 18, 2008 at 1:45 AM, Justin A. Lemkul wrote:
>
>
> Chitrita Dutta Roy wrote:
>
>> Can anyone give me a detailed notes on how to install gromacs 4 with mpi
>> feature..I am using Int
Chitrita Dutta Roy wrote:
Can anyone give me a detailed notes on how to install gromacs 4 with mpi
feature..I am using Intel Q9300 and fedora 10.It's very urgent as i am
new to using gromacs plz give me as detailed note as possible..
Installation instructions are on the Gromacs webpage and
Can anyone give me a detailed notes on how to install gromacs 4 with mpi
feature..I am using Intel Q9300 and fedora 10.It's very urgent as i am new
to using gromacs plz give me as detailed note as possible..
And after adding some ions using genion when i try to run grompp again
before final mdrun
9 matches
Mail list logo
