[gmx-users] compression- NPT

[Mark Abraham]

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
>         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 types..

For a hydrocarbon system, which is not strongly charged, it won't matter 
much.

Mark

>
>
>         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
>     -- 
>     gmx-users mailing list gmx-users at gromacs.org
>     <mailto:gmx-users at gromacs.org>
>     http://lists.gromacs.org/mailman/listinfo/gmx-users
>     Please search the archive at
>     http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>     Please don't post (un)subscribe requests to the list. Use the www
>     interface or send it to gmx-users-request at gromacs.org
>     <mailto:gmx-users-request at gromacs.org>.
>     Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110414/711c059a/attachment.html>