[gmx-users] compression- NPT
Mark.Abraham at anu.edu.au
Thu Apr 14 08:12:05 CEST 2011
On 14/04/2011 2:53 PM, Moeed wrote:
> On 13 April 2011 17:14, Mark Abraham <Mark.Abraham at anu.edu.au
> <mailto:Mark.Abraham at anu.edu.au>> wrote:
> On 14/04/2011 4:36 AM, Moeed wrote:
> Hello everyone,
> I have encountered a strange behavior while compressing a pure
> 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
> Why are you changing units of pressure mid-sentence?
> Thanks Mark. I am trying two different runs using shift and PME and
> use the same input files..just to see the difference between these two
> coulomb types..
For a hydrocarbon system, which is not strongly charged, it won't matter
> 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
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