You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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.
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.
The text was updated successfully, but these errors were encountered:
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.
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
I tried adding -- legacy but still didn't work and got
I feel it has something to do with
reference=coord.ref
inconstraints.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.
The text was updated successfully, but these errors were encountered: