Hi everyone! I am trying to run a simulation of methane-water mixtures under extreme conditions, that is around 25 kbars and 600K (and maybe higher in both pressure and temperature).
I am currently using OPLS for methane with TIP3P for water. The way I proceed is as follows: -generate a box of methane and water having my desired concentration -do an energy minimization for 100ps -do a NVT equilibration at my desired temperature for 100ps -do a NPT equilibration at my desired pressure and temperature for 100ps -run the simulation (NPT) for as long as I desire (1-10 ns for the moment) The simulations I ran on the individual components get reasonably good results for them under these conditions. However, once I put them together, the mixture doesn't behave as expected (by recent experimental findings). Is this approach ok or is there something fundamentally flawed about it ? I know the fact that the forcefields are not meant to be used at these high pressures/temperatures, but apart from that, is there anything I could improve? -- View this message in context: http://gromacs.5086.x6.nabble.com/Simulations-in-extreme-conditions-tp5014553.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.
