Dear all,<br><br>I installed the git version of local pressure calculation from <br><br>
<a href="http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure" target="_blank">http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure</a><br><br>The I invoked mdrun<br><br>
mdrun_lp -v -s rerun.tpr -g rerun_log -olp -rerun traj0.gro -localpgrid 0.1<br><br>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. <br>
<br>To look at the data in "localpressure.dat0" I used the planar_av.c code available in "pressure-tools" folder at<br><br><a href="http://md.chem.rug.nl/cgmartini/index.php/3d" target="_blank">http://md.chem.rug.nl/cgmartini/index.php/3d</a><br>
<br>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. <br><br>I checked this on two different simulations and I got the same problems. The simulations had run OK previously.<br>
<br>Could someone help me in figuring our whats going on ?<br><br>Amit Choubey<br>
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