Initial geometry optimization failed

[Jevon-Du]

Hello,

I am trying to generate conformations for a cyclic peptide using crest v3.0.1, precompiled binary, commit (1782d7d), xtb version 6.6.1. I get an error when using this command crest xtbtopo.mol --gfn2 -g h2o -T 14, but the program runs fine when using command crest xtbtopo.mol --gfn2 -g chcl3 -T 14. I don't know why. And I tried to use the crest version 2.12(Compatible with xTB version 6.4.0) and it worked fine.

The last two lines of stdout of command crest xtbtopo.mol --gfn2 -g h2o -T 14 is

  Initial geometry optimization failed!
  Please check your input. 

test.pdb is the original cyclic peptide structure. xtbopt.pdb and xtbtopo.mol are the cyclic peptide structures after geometry optimization using xtb 6.6.1. The geometry optimization commond is xtb test.pdb --opt. xtbtopo.mol was used as input file of crest v3.0.1. A xyz format of xtbtopo.mol was also used as input file, but I still got the same error as above.

PS: Please change the file suffix txt to the correct format, test.txt to test.pdb, xtbopt.txt to xtbopt.pdb, xtbtopo.txt to xtbtopo.mol.

[pprcht]

Hi, since you get different performance for two different implicit solvents it quite possible is because the implicit solvation implementation in tblite is currently inconsistent with xtb, as mentioned e.g. here #312 There is currently not too much I can do from this side, but I spoke to the tblite developers about it. You could try using --alpb water. This may work, but be aware that the inconsistency is also present in this case.

[Jevon-Du]

Hi,

Thank you for your reply. I tried using --alpb water(crest v3.0.1), but it doesn't work.
OK, I will use crest v2.12 to complete my work.

Thanks again.

[satyabratamaiti]

Initially I optimised the structure with xtb using xtb psu_u_stack.xyz --opt extreme --gfn 2 --alpb water --chrg -1 --uhf 1 then I took the optimised xtbopt.xyz to run crest using: crest --gfn2 --alpb water --chrg -1 --uhf 1 -T 4 but I am getting the error:Command line input: $ crest --gfn2 --alpb water --chrg -1 --uhf 1 -T 4

--gfn2 : Use of GFN2-xTB requested. --alpb water : implicit solvation --chrg -1 --uhf 1 -T 4 (CPUs/Threads selected)

Setting up backup calculator ... done.

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Calculation info

User-defined calculation level: : xTB calculation via tblite lib : GFN2-xTB level : Molecular charge : -1 : UHF parameter : 1 : Solvation model : alpb : Solvent : water : Fermi temperature : 300.00000 : Accuracy : 1.00000 : max SCC cycles : 500

---

Initial Geometry Optimization

Initial geometry optimization failed! Please check your input and, if present, crestopt.log. ERROR STOP

Error termination. Backtrace: #0 0xcecf70 in ??? #1 0xced219 in ??? #2 0xcee327 in ??? #3 0x97a09c in trialopt_warning_ at /home/runner/work/crest/crest/src/algos/setuptest.f90:349 #4 0x9a6fcd in trialopt_calculator_ at /home/runner/work/crest/crest/src/algos/setuptest.f90:312 #5 0x7d263c in trialopt_ at /home/runner/work/crest/crest/src/legacy_wrappers.f90:341 #6 0x40e116 in crest at /home/runner/work/crest/crest/src/crest_main.f90:227 #7 0x408f7e in main at /home/runner/work/crest/crest/src/crest_main.f90:26 I am also attaching xipped file containing files.zip input xyz and optimized xyz file. Please give any solution.

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