[gmx-users] Building simple alcohol topologies

[Jussi Lehtola]

>Mark Abraham wrote:
>>> If anyone could give me a few pointers on how and where to obtain these,
>>> I'd appreciate it a lot.

>Or you type them in manually. Not a lot of work.
>Or you use x2top, which for alcohols and OPLS works reasonably well.


OK, how can I obtain the coordinates, then? PDB doesn't seem to contain
alcohols. I found some compounds from HIC-Ub, but for instance heptanol
is missing.
-- 
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Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50673
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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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