>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. -- ------------------------------------------------------ Jussi Lehtola, FM, Tohtorikoulutettava Fysiikan laitos, Helsingin Yliopisto [EMAIL PROTECTED], p. 191 50673 ------------------------------------------------------ Mr. Jussi Lehtola, M. Sc., Doctoral Student Department of Physics, University of Helsinki, Finland [EMAIL PROTECTED] ------------------------------------------------------ _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
