[email protected] wrote:
On 10/02/2011 11:48 AM, [email protected] 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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