Dear all, I installed the git version of local pressure calculation from
http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure The I invoked mdrun mdrun_lp -v -s rerun.tpr -g rerun_log -olp -rerun traj0.gro -localpgrid 0.1 This created a file named "localpressure.dat0". This is a binary file so I could not look at it directly. I am not sure if there is a tool in the gromacs to look at it directly. To look at the data in "localpressure.dat0" I used the planar_av.c code available in "pressure-tools" folder at http://md.chem.rug.nl/cgmartini/index.php/3d When I look at the Pressure tensor averaged over xy plane, some of the numbers are reasonable but few of them are ridiculously large numbers which is not expected. I checked this on two different simulations and I got the same problems. The simulations had run OK previously. Could someone help me in figuring our whats going on ? Amit Choubey
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