Thank you all for the reply, now I'm much less confuse and thank you
David for the paper.
I wanted to try implicit simulations because I need to speed up a bit my
simulations...but I think that now I'll try something else (coarse
grained/remd).
cheers
Fra
On Mon, 23 Sep 2013, at 08:28 PM, David
On 2013-09-23 20:23, Justin Lemkul wrote:
On 9/23/13 2:08 PM, Szilárd Páll wrote:
Hi,
Admittedly, both the documentation on these features and the
communication on the known issues with these aspects of GROMACS has
been lacking.
Here's a brief summary/explanation:
- GROMACS 4.5: implicit sol
On Mon, Sep 23, 2013 at 8:08 PM, Szilárd Páll wrote:
> Hi,
>
> Admittedly, both the documentation on these features and the
> communication on the known issues with these aspects of GROMACS has
> been lacking.
>
> Here's a brief summary/explanation:
> - GROMACS 4.5: implicit solvent simulations po
On 9/23/13 2:08 PM, Szilárd Páll wrote:
Hi,
Admittedly, both the documentation on these features and the
communication on the known issues with these aspects of GROMACS has
been lacking.
Here's a brief summary/explanation:
- GROMACS 4.5: implicit solvent simulations possible using mdrun-gpu
w
Hi,
Admittedly, both the documentation on these features and the
communication on the known issues with these aspects of GROMACS has
been lacking.
Here's a brief summary/explanation:
- GROMACS 4.5: implicit solvent simulations possible using mdrun-gpu
which is essentially mdrun + OpenMM, hence it
Good afternoon everybody,
I'm a bit confuse about gromacs performances with implicit solvent.
I'm simulating a 1000 residues protein with explicit solvent, using both
a cpu and a gpu cluster.
With a gpu node (12 cores and 3 M2090 gpu ) I reach 10 ns/day, while
with no gpu and 144 cores I got 34 ns
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