[CP2K-user] How to use ANNEALING
MD Simulation
mdsimula... at gmail.com
Sun Feb 16 12:07:48 UTC 2020
Hello,
I would like to run simulated annealing to attempt an optimization but I'm
not certain if this is the correct way to setup the run. My temperature
starts high but quickly dissipates, even if I set the ANNEALING scaling
factor to 1.0:
&MD
ENSEMBLE NVE
TIMESTEP [fs] 1.0
STEPS 1000
TEMPERATURE [K] 773.15
ANNEALING 0.990
&END MD
Any help would be appreciated.
Thanks,
Stacey
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200216/fbf7ea47/attachment.htm>
More information about the CP2K-user
mailing list