From: FyD via AMBER <amber.ambermd.org>
Date: Wed, 06 Dec 2023 14:45:24 +0100
Dear Brian,
> Just curious if anyone has found a workaround for the DU error one
> receives when trying to parameterizing bridged cyclo butyl groups in
> small molecules.
> Searching the archives has not produced any hits with the search
> terms that I was using. Lots of messages with DU but not cyclobutyl.
> pointers to a link or paper is appreciated.
I used methylcyclobutane (bad model for charge derivation) as input
molecule for REDServer Dev. to generate the cyclobutyl fragment:
No problem to report when running LEaP:
cd P2342/Data-R.E.D.Server/Data-Default-Proj/
source /opt/amber22/amber.csh
xleap -f leaprc.q4mdfft
saveamberparm F00 F00.top FF.crd
