Re: [IMP-dev] OpenMM

[Ben Webb <ben@salilab.org>]

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
--
ben@salilab.org                      http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
	- Sir Arthur Conan Doyle