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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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Having trouble reproducing examples #305

Open GreenMeansForgive opened 6 months ago

GreenMeansForgive commented 6 months ago

So when I was trying to reproduce https://crest-lab.github.io/crest-docs/page/examples/example_4.html#fixing-of-entire-substructure-parts I'm currently using CREST 3.0.1, and executing the command returned 

Parsing xtb-type input file constraints.inp to set up calculators ...
coord file does not exist."

I tried adding -- legacy but still didn't work and got

  Initial geometry optimization failed!
  Please check your input.

I feel it has something to do with reference=coord.ref in constraints.inp b/c when I deleted this line the program seemed to be able to proceed, although I'm not certain this would yield the same sound results.

A similar problem occurred when reproducing another example of https://crest-lab.github.io/crest-docs/page/examples/publication/example_1.html#sampling-of-conformations-at-the-transition-state

Although this time I wasn't certain that I had done it correctly. I couldn't really understand what to put as input coordinates file. Was I supposed to provide two files with the same coordinates named "coord" and "coord.ref"? And the coord file wasn't supposed to have a suffix?

I'd really appreciated it if someone could solve this.

pprcht commented 6 months ago

You need a coord.ref as a reference, and a regular structure input file, which can be coord or some .xyz. coord.ref can be a copy of your input (in coord-format) if you want to constrain the calculation to that.

github-actions[bot] commented 6 days ago

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