cpptraj icon indicating copy to clipboard operation
cpptraj copied to clipboard
verified publisher icon Amber-MD

SPAM requires specifying output

Open hainm opened this issue 9 years ago • 2 comments

Hi,

This command will dump output to CpptrajState

spam peaks.xyz name SPAM cut 12.0 info spam.info out spam.dat reorder summary summary.dat

This does not: spam peaks.xyz cut 12.0 reorder

hainm avatar Dec 02 '16 17:12 hainm

@swails I'm trying to figure out the intended behavior for SPAM here. I think the "do you want to calculate energy" part was to allow just reordering of the waters, right? Should the behavior here be that the energy calculation is disabled only if reorder is specified but cut is not specified?

drroe avatar Aug 21 '18 14:08 drroe

I think the "do you want to calculate energy" part was to allow just reordering of the waters, right?

Yes.

Should the behavior here be that the energy calculation is disabled only if reorder is specified but cut is not specified?

How are energies calculated? Does it use PME? Or the switched cutoff?

It's probably worth making energy calculations happen by default and then being able to turn it off with noenergy or something.

What do you think?

swails avatar Aug 21 '18 20:08 swails