vipin sachdeva wrote:
Hi,
I was going over the benchmarking page, for single-node results on
different platforms. I don't understand what are the numbers mentioned
for each of the benchmarks ? Are they ps/day metric ? Also, what are the
compilation flags used in each of the cases ? I would
Jagannath Mondal wrote:
HI,
I am a gromacs beginner. I am trying to simulate a non natural
peptide. I have prepared a standalone molecule .itp file for my
molecule and I have prepared a corresponding topology file(topol.top)
which include the .itp file.
First, I was trying to get
Hi,
I was going over the benchmarking page, for single-node results on
different platforms. I don't understand what are the numbers mentioned
for each of the benchmarks ? Are they ps/day metric ? Also, what are the
compilation flags used in each of the cases ? I would assume "-O3" with
SSE
HI,
I am a gromacs beginner. I am trying to simulate a non natural
peptide. I have prepared a standalone molecule .itp file for my
molecule and I have prepared a corresponding topology file
(topol.top) which include the .itp file.
First, I was trying to get a .gro file from the P
> Fatal error:
> No such moleculetype Cl
Maybe, you did not have 'ions.itp' in your working directory.
If you have it, check that the names of the ions in 'ions.itp' and
'topol.top' coincide.
Dr. Mauricio P. Sica
Hi Venky,
You may be able to map to map the parameters from ffgmx to ffg43a1,
looking at the force field files ffgmx* and ffG43a1*, but that does
not guarantee in any way that your results will make any sense.
Especially since the SDS makes up an important part of your system,
you have to make su
Eric Jakobsson wrote:
Not a direct response but a thought: Wouldn't it be wonderful to have a
code that combined the best qualities of Gromacs and Blue Matter? Is it
possible to assemble a group or community of people to do that?
Erik L. has been in touch with IBM about their 3D FFT routines
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