Dr. Vitaly Chaban wrote >>> I am aware of the fact that GROMACS "doesn't really like" crystal >>> structure, >>> but this is generally fine with me since I run my simulations in a >>> region >>> which is experimentally know to be liquid state (both the water and >>> methane). I am aware t hat it works best with liquids, and that is very >>> well >>> since it is exactly the liquid phases of the mixture that I'm >>> interested >>> in. >> >> >> At 600K and under 25kbar ... water&methane mixture ... liquid state >> .... Hmmmm. Did you point out incorrect pressure? > > > Sorry, my fault. I read "bar" as "Pa". The system should be liquid > then. This does not change other considerations, though. > > > > Dr. Vitaly V. Chaban > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send > a mail to
> gmx-users-request@ > . Dear Vitaly, Thank you very much for your help. I will try and see what I can do about the dipole moment and about the more exotic models for water. Thank you again for your time! Yours respectfully, Cip ----- PhD Student Centre for Science at Extreme Conditions University of Edinburgh, UK -- View this message in context: http://gromacs.5086.x6.nabble.com/Simulations-in-extreme-conditions-tp5014553p5014577.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
