Hi all,
I am submitting 450 WUs on acemdlong, 53600 credits each.
The group is ADAPT. I want to improve the sampling in the binding region.

Thanks to all for your computing time,

cheers,

Paola

I think GPUGrid gets ~2µs/day, all in.
Many molecular reactions/interactions occur over several microseconds, so a few days crunching by the project can get one model run of several microseconds. Many runs are sometimes needed to get an accurate picture of the interaction, even after refinements.

We have to respect that there is a limit to what researchers can divulge when discussing ongoing work, but it's always interesting to know some specifics about the research, so fill us in any time.
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I am running a free ligand binding diffusion simulation. My system is a molecular chaperon and the ligand is a fragment-like compound, so smaller than drug molecules. I need more statistic in the bound region and I am trying to expand the sampling, starting from 45 coordinates snapshots of the complex (ligand-protein).
Sorry I think I cannot say more right now :(


Thanks for your computing time and for your interest on science,

Cheers,
Paola