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grimme-lab / CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html
GNU Lesser General Public License v3.0
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CENSO CONSTRAINT via the censo-orca-editable does not work #42

Closed jouteurestaque closed 1 year ago

jouteurestaque commented 1 year ago

Hi I wanted to constraint TS coordinate with CENSO that I found in CREST search (using the .xcontrol option), so I implemented in the censo-orca-editable file, this lines %geom Constraints { B 0 5 C } end end

however it does not constraint...at all I used the numbering of atoms following ORCA that start at 0 to the contrary of xtb that start at 1

the same command work with ORCA of course and I can see that constraint command in the CENSO files at the part2 level..

Any ideas?? thank you so much

jouteurestaque commented 1 year ago

I guess it is logical cause the optimisation is done via xtb optimizer, right? how can we constraint that then when calling censo?

jouteurestaque commented 1 year ago

basically I would need to change that line taking from the censo launch sp.out------------------------------------------------- | Calculation Setup |

      program call               : /nfs/home/galanoj/xtb/6.4.1/bin/xtb coord --opt lax --orca -I opt.inp

with the .xcontrol

is it possible using the source code program??

jouteurestaque commented 1 year ago

Would be pretty neat with possible for TS search sorting...

fabothch commented 1 year ago

the file censo-orca-editable.dat can only be used for applying global settings for all ORCA calulations from within CENSO. No other program can be controled via this file!