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Having trouble reproducing examples #305
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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.
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