[gmx-users] compression- NPT

Moeed lecielll at googlemail.com
Thu Apr 14 06:53:54 CEST 2011

On 13 April 2011 17:14, Mark Abraham <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 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?

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

>  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.
> Mark
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