Open UlysseFerier opened 4 months ago
Hi,
It seems that the geometry optimization led to a structure where the SCC didn't converge anymore. You might check the optimization path in the xtbopt.xyz
file.
As this might be a GFN2-xTB problem, I would recommend trying GFN1-xTB.
@cplett This looks more like the geometry optimizer couldn't converge due to technical reasons, doesn't it?
This is what I was thinking and want you to check for... GFN1 is failing as well.
XTB.txt 1KF1_optimization_Marc.txt 1KF1_Na+.txt
We have issues optimizing a biological structure with Na+ counterions (PDB entry : 1KF1). XTB version : XTB/6.7.0
The structure was successfully optimized in its -18 charged form, in GBSA (H2O) / GFN2 / opt loose / chrg -18 (see 1KF1_optimization_Marc.txt for the optimized structure)
Na+ counterions were manually placed on the optimized structure, in front of each phosphate group and we ran an optimization for this new structure (net total charge is now +3, 21 Na+ added).
The command line used for this optimization was the following : xtb 1KF1_Na+.xyz --gbsa h2o --verbose --opt loose --chrg 3 The input file is 1KF1_Na+.txt and the XTB.txt file contains the results.
After the 114th cycle of optimization, no energy gain could be found for each step. The software crashes and repeats the same operation until the 1886th cycle :
Finally, many errors can be found at the end of the XTB.log file such as :