[gmx-users] localpressure.dat file not created

Justin A. Lemkul jalemkul at vt.edu
Thu Feb 10 23:23:28 CET 2011

maxcw at physics.ucsb.edu wrote:
>> On 10/02/2011 11:48 AM, maxcw at physics.ucsb.edu wrote:
>>> I successfully ran version 4.5.3 to simulate a small DPPC bilayer patch
>>> using the files from Marrink's website by typing:
>>> /usr/bin/grompp -v -f mem.mdp -c mem.gro -p mem.top -o topol.tpr
>>> -maxwarn 100
>>> mdrun
>>> In the .mdp file I then added the line "userreal1=0.1" and typed
>>> /usr/bin/grompp_d -v -f mem.mdp -c mem.gro -p mem.top -o topol.tpr
>>> -maxwarn 100
>>> mdrun_d -rerun traj.xtc -v
>>> Everything ran smoothly, but I don't see any localpressure.dat file
>>> sitting in my directory. How can I get it?
>> AFAIK there's no port of the "local pressure" variant of GROMACS to
>> 4.5.3. You haven't told us whether you think you have one.
>> Mark
> I don't know if I have a port of the local pressure variant. How do I find

If you have to ask, odds are you aren't using it :)

> out? Or, what version of GROMACS is more compatible with the local
> pressure variant?

You can get snapshot releases from the online git repo:


or the 4.0 version:


I am not aware of the stability or suitability of either of these branches; 
perhaps one of the developers can comment.  But the online repo is the only 
place I know of where one can obtain a reasonably modern version of the 
localpressure extension.


> Thanks!
> --Max
>> --
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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