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. -- ------------------------------------------------------ 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
