[gmx-users] localpressure.dat file not created
Mark.Abraham at anu.edu.au
Thu Feb 10 02:03:49 CET 2011
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
> 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.
More information about the gromacs.org_gmx-users