Hi,
It can be interesting for us to look at OpenMM https://simtk.org/home/openmm OpenMM is an open source software library for Molecular Dynamics simulations with GPU support. Quote from their website: "As a library it can be hooked into any code, allowing that code to do molecular modeling with minimal extra coding".
Dina
Yeah, I think it would be a good backend for MD for IMP.
On Mar 25, 2010, at 3:22 PM, Dina Schneidman wrote:
> Hi, > > It can be interesting for us to look at OpenMM https://simtk.org/home/openmm > OpenMM is an open source software library for Molecular Dynamics > simulations with GPU support. > Quote from their website: "As a library it can be hooked into any > code, allowing that code to do molecular modeling with minimal extra > coding". > > Dina > _______________________________________________ > IMP-dev mailing list > IMP-dev@salilab.org > https://salilab.org/mailman/listinfo/imp-dev
On 03/25/2010 03:22 PM, Dina Schneidman wrote: > It can be interesting for us to look at OpenMM https://simtk.org/home/openmm
Yes, we looked at it about two years ago, IIRC.
> OpenMM is an open source software library for Molecular Dynamics > simulations with GPU support. > Quote from their website: "As a library it can be hooked into any > code, allowing that code to do molecular modeling with minimal extra > coding".
I'm a little skeptical that it could work with the flexible IMP scoring function, constraints etc. (for one thing, typical MM constraints such as SHAKE or thermostats might be tricky to make play nicely with our own Constraints). But if you really wanted accurate MM you may be able to switch out their scoring function for the IMP one (although you wouldn't magically get their GPU acceleration for IMP restraints).
Ben
participants (3)
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Ben Webb -
Daniel Russel -
Dina Schneidman