[gmx-users] Building simple alcohol topologies

[Jussi Lehtola]

Hi,


I've been trying to find all-atom topologies and atom coordinates for
1-alcohols (from ethanol to 1-decanol, possibly also n-alcohols) to be
used in MD simulations for electronic structure calculations. However I
haven't found any, also I haven't found any guides on how to construct
such files.

If anyone could give me a few pointers on how and where to obtain these,
I'd appreciate it a lot.
-- 
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Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi
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