--notopo option in CREGEN sorting not working

[vpostils]

Dear CREST contributors,

I am using Version 2.11 of CREST and trying to sort the created conformers using the CREGEN functionality alone because there are undoubtedly too many conformers for my post-processing. Despite increasing Ethr, RMSthr, and Bthr, I still have too many conformers and I wanted to exclude some atoms within a second sorting. 

The program is not recognizing the --notopo flag neither the <atomlist>. See the output below.
I have tried different <atomlist> formats (with only "," or using also "-"), and changing the ordering of the --cregen options. The program is not recognizing the --notopo flag in all of them and it provides me the same result as the equivalent calculation without the --notopo option. 

---

   ==============================================
   |                                            |
   |                 C R E S T                  |
   |                                            |
   |  Conformer-Rotamer Ensemble Sampling Tool  |
   |          based on the GFN methods          |
   |             P.Pracht, S.Grimme             |
   |          Universitaet Bonn, MCTC           |
   ==============================================
   Version 2.11, Mon 1. Feb 10:36:12 CEST 2021

Using the xTB program. Compatible with xTB version 6.4.0

Cite work conducted with this code as

P. Pracht, F. Bohle, S. Grimme, PCCP, 2020, 22, 7169-7192.

and S. Grimme, JCTC, 2019, 15, 2847-2862.

with help from: F.Bohle, S.Ehlert, S.Grimme, P.Pracht

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

Command line input:

crest struc.xyz --cregen crest_ensemble.xyz --notopo 18,19,20,21,22,23,24,25,26,27,28,29,31,32,33,34,35,36,37,38,39,40,41,42,79,80,81,82,83,84,86,87,88,89,90,91,94,95,96,97,98,99,102,103,104,105,106,107 --rthr 0.700 --ethr 0.20 --bthr 0.02 -T 2

--cregen : CREGEN standalone usage. Sorting file --rthr 0.700 --ethr 0.20 --bthr 0.02 -T 2 (CPUs/Threads selected) Using only the cregen sorting routine. input file name : crest_ensemble.xyz output file name : crest_ensemble.xyz.sorted number of atoms : 120 number of points on xyz files : 8260 RMSD threshold : 0.7000 Bconst threshold : 0.0200 population threshold : 0.0500 conformer energy window /kcal : 6.0000

fragment in coord : 1

number of reliable points : 8260 reference state Etot : -155.126354610000 running RMSDs... done.

---

Could you provide me some insight about what could be happening or if I am doing something wrong? I cannot find a solution in the documentation.

Thank you.

All the best,

Verònica.

[pprcht]

The program version (2.11) simply doesn't know about these things. Upgrade to a newer version, that is the only reasonable "fix".

[vpostils]

Dear Philipp,

Thank you a lot for your fast reply. I'll upgrade to a newer version.
Just let me point out that, if this is the case, there is an error in

the documentation webpage where the features of new releases are listed. You can spot it as the third entrance of Release 2.11 (see attached photo). https://crest-lab.github.io/crest-docs/page/releases/release_old.html

All the best,

Verònica.

Missatge de Philipp Pracht @.***> del dia dv., 27 d’oct. 2023 a les 10:54:

The program version (2.11) simply doesn't know about these things. Upgrade to a newer version, that is the only reasonable "fix".

— Reply to this email directly, view it on GitHub https://github.com/crest-lab/crest/issues/234#issuecomment-1782547495, or unsubscribe https://github.com/notifications/unsubscribe-auth/AYLETMRBNJBAWCO6DHQM7R3YBNZD3AVCNFSM6AAAAAA6RS2ZT2VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMYTOOBSGU2DONBZGU . You are receiving this because you authored the thread.Message ID: @.***>

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