Freeze coordinates

[andre-cloud]

I've generated an xyz file with CREST using constraints on two bonds and an angle. Is there a method to refine the conformers?

This is the constraints file used for crest calculation

$constrain
atoms: 63, 126, 129
force constant=0.5
reference=TS.xyz
$metadyn
atoms:1-62, 64-125, 127-128, 130
$end

[fabothch]

Hi,

currently, this is not implemented but has now been requested several times. I'll look into it, but it might take me some time to test it thoroughly.

Best,

Fabian

[andre-cloud]

Thanks so much for your work