[gmx-users] compression- NPT
Mark.Abraham at anu.edu.au
Thu Apr 14 02:14:10 CEST 2011
On 14/04/2011 4:36 AM, Moeed wrote:
> Hello everyone,
> I have encountered a strange behavior while compressing a pure system.
> I am applying 100 bar pressure with PME and it turned out that this
> pressure leads to density of 20 SI. Changing PME to SHIFT compresses
> the system to density of above 600 SI!! and I should add that PME and
> shift on my system give essentially identical results ( I mean all
> those properties listed in g_energy)
Why are you changing units of pressure mid-sentence?
> Also, when I take a configuration from a run which is compressed to a
> higher density which is still off the desired density, applying a even
> higher pressure in the next run not only does not leads to further
> compression but causes the box expand to a much bigger size!
All this sounds so wildly unlikely that you must be mismatching files,
or similar. Start from a fresh working directory and see what you can
reproduce. Extraordinary claims require extraordinary evidence.
More information about the gromacs.org_gmx-users