--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1852672747.3320.1610497192914%40mail.yahoo.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAJjmc%2BKviWAFmj5UmYqMWL1Z5wFpQZjdKkhGS%2B7CTp7-6jaLgg%40mail.gmail.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1361749041.8962.1610759305502%40mail.yahoo.com.
Dear Monu,
AFAIR CP2K has its established procedures for global minimum -- https://manual.cp2k.org/trunk/CP2K_INPUT/SWARM/GLOBAL_OPT.html
Did you try anything of this?
El mié, 13 ene 2021 a las 0:07, Fangyong Yan (<fyya...@gmail.com>) escribió:
To explore the free energy surface better, you may need to start at a high temperature, and then annealing down to the room temperature. And for each temperature, you can plot the radial distribution function, for your guest molecule and your MOF atoms, for example, at 800 K, 700 K, ...., 300K.
One should be aware that the vast majority of MOFs will be
totally destroyed at such temperatures.
Yours,
Anton
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/aca37154-eb20-5115-6ff2-dba93ccd27fd%40gmail.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAJjmc%2BKyP-zV-p%2B%2BZtUkTgqoWQnovqnUvaVpG7NQby7a8KURgQ%40mail.gmail.com.