Jussi Lehtola wrote:
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.
molden
prodrg
jmol
google is your friend
--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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