On Tue, 2008-05-13 at 14:34 +0100, Kukol, Andreas wrote:
> First try the EM/MD of 1 molecule in vacuum ('ethanol-gas') and check, if it
> looks reasonable.
>
> You could also have a look at the definition of ETHH in the GROMOS96
> forcefield, e.g. in ffG43a2.rtp. Although this is a united atom topology it
> might give you clues, if something is wrong.
Thanks, using the vacuum method I seem to get better results.
--
------------------------------------------------------
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 gmx-users@gromacs.org
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
