hey guys,
I just notice the default launch of crest 3.0 does not seem to do it right for flipping the XH of of COOH function.
here two of an initially xyz file of the same molecule (just flipping the OH of the acid). Clearly crest is not doing the hflip somehow, while it is the default option.
hflip_crest_COOH.zip
hey guys,
I just notice the default launch of crest 3.0 does not seem to do it right for flipping the XH of of COOH function.
here two of an initially xyz file of the same molecule (just flipping the OH of the acid). Clearly crest is not doing the hflip somehow, while it is the default option.
hflip_crest_COOH.zip