System validation could really benefit from knowing the force field.

rmcgibbo / openmm-cmd

OpenMM Command Line Application

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System validation could really benefit from knowing the force field. #5

Closed leeping closed 11 years ago

leeping commented 11 years ago

For example, here is what happens if we are using the AMOEBA force field:

vdwCutoff becomes a valid option
If periodic boundary conditions are on, we must use PME
pme_grid and aewald become valid options but only if both of them are specified

Do you think there's a good way to handle this?

Thanks,

Lee-Ping

rmcgibbo commented 11 years ago

right now OpenMM.validate is called during initialize on line 510. Maybe we could just call it later -- during start, and catch the trait error their?

leeping commented 11 years ago

I think that's a good idea. I didn't know it was allowed to do this, but I can move it there. :)

Lee-Ping

rmcgibbo commented 11 years ago

THERE ARE NO RULES :)

-Robert Sent from my iPhone.

On Fri, Aug 2, 2013 at 1:19 AM, Lee-Ping notifications@github.com wrote:

I think that's a good idea. I didn't know it was allowed to do this, but I can move it there. :)

- Lee-Ping

Reply to this email directly or view it on GitHub: https://github.com/rmcgibbo/openmm-cmd/issues/5#issuecomment-21992393