[gmx-users] localpressure.dat file not created

[Justin A. Lemkul]

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:

http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure

or the 4.0 version:

http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/localpressure-4-0

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.

-Justin

> Thanks!
> 
> --Max
> 
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> 
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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