TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: Krzmbrzl on March 08, 2021, 10:39:13 AM
-
I have a geometry optimization that converges very slowly. As such it does easily exceed the 100 iterations limit that is employed by default.
I did check the energy trajectory though and it does keep decreasing the energy. Also the structures still look reasonable.
Thus I want to continue optimizing the structure. However it tends to get a bit annoying having to restart the optimization every 100 cycles. Unfortunately I did not find an option to increase this limit. Can this be done? If so: how?
Thanks
-
Hi, you can set the number of optimization steps when you run jobex. For example:
jobex -ri -c 300
Best,
Antti
-
Thanks!