On Wed, Feb 20, 2019, Istvan Kolossvary wrote:
>I am trying to migrate XMIN/LMOD nab scripts working with sander. With
>XMIN I see significant differences between nab and sander and would like
>to check internal debugging output to find out more about it. I
>understand that XMIN internal output can be confusing mixed with sander
>output, but I need it for debugging. However, setting xmin_verbosity > 0
>in the &xmin.../ block does not seem to have any effect, I cannot see
>any internal XMIN output, only the standard sander minimization output.
>Is this intentional or have I overlooked something?
It's not intentional, but would take some code exploration to figure out
what is happening. I don't remember anything about this.
It would be good to track down, since we certainly expect the sff results
to be the same as those from sander. However, (personal bias showing
here:) have you considered migrating from NAB to C? For a gas-phase
(or GB solvent) problem like you show below, a C-driver linked to sff
should be simpler, faster, more portable and more parallelizable, than the
corresponding sander code. Of course, you'll need sander if your ulitmate
targets involve QM/MM or periodic systems.
Sorry to not be of much help here.
....dac
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Received on Wed Feb 20 2019 - 18:30:02 PST
