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
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