[gmx-developers] Testing an integrator in MD

Nick Schafer npschafer at wisc.edu
Tue Jun 26 20:17:39 CEST 2007

Dear Gromacs Developers -

Thanks for your responses regarding my question about implementing a new 
integrator in GROMACS and other MD codes.  My follow up question is 
this: If you were reading a paper that was introducing a new integrator, 
what kind of tests/data/analysis on what kind of systems would you need 
to see in order to decide about its validity and usefulness as a general 
purpose MD integrator?  As you can probably tell, I'm looking forward to 
designing and running these experiments, but I thought I had better ask 
the people who would potentially be using the results, which results in 
particular they would like to see, first, before I went off and did 
something that was irrelevant/unhelpful on accident.  I'd be open to 
biological, as well as materials, examples.  I've heard many people say 
energy conservation is important.  Is that always true?  What other 
parameters/phenomena should I be monitoring? Please try to be as 
specific as possible.

Thanks in advance for any advice.

Nick Schafer

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