From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Sat Oct 24 2015 - 08:30:48 CDT
I also stumbled into this problem a while back. You won’t get reasonable energies if you call the callback more often than “outputenergies” allows to update the energies actually. ;)
Norman Geist
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag von jc guo
Gesendet: Samstag, 24. Oktober 2015 08:46
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: global does not work in configuration and callback function
Dear NAMD users,
I was testing following codes (taken from replica.namd), I want to get MD variables such as $TS, $ENERGY during every MD step, but the "global" command seems not work after "callback", I could not print out $saved_label.
proc save_callback {labels values} {
global saved_labels saved_values
set saved_labels $labels
set saved_values $values
}
callback save_callback
puts stderr $saved_labels
Anyone know about it? and sometime I was very confused about how to get results generated at each MD step.
Thanks before any reply.
Best regards,
Jiancang
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