[gmx-users] Simulations in extreme conditions

CipPruteanu C.Pruteanu at ed.ac.uk
Fri Feb 14 19:59:24 CET 2014

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

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