[CP2K-user] Geo opt with fixed atoms relative positions
haibe... at gmail.com
Tue Sep 15 01:41:33 UTC 2020
I want to optimize the structure with two atoms distance fixed. However the
distance between tow atoms (index 44 and 575) still changes during the
I know by using "&FIXED_ATOMS" can freeze atoms, but I just want to fix the
relative distance between atoms, not *overall atomic position. *The input
is shown below and it only works for MD? Thx!
ATOMS 44 575
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