<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">How large is the number? Does the large number converges? Lateral pressure is usually large (positive or negative) at the water-hydrophobic interface. e.g., see figures in this paper: J. Am. Chem. Soc. 2011, 133, 3720–3723.<br><br>Cheers,<br>Jianguo<br><div><br></div><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><br><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Amit Choubey <kgp.amit@gmail.com><br><b><span style="font-weight: bold;">To:</span></b> Jianguo Li <ljggmx@yahoo.com.sg>; Discussion list for GROMACS users <gmx-users@gromacs.org><br><b><span style="font-weight: bold;">Sent:</span></b> Wednesday, 22 June 2011
00:16:43<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [gmx-users] Re: local pressure v4.5 issues<br></font><br><meta http-equiv="x-dns-prefetch-control" content="off"><br><br><div class="gmail_quote">On Tue, Jun 21, 2011 at 1:13 AM, Jianguo Li <span dir="ltr"><<a rel="nofollow" ymailto="mailto:ljggmx@yahoo.com.sg" target="_blank" href="mailto:ljggmx@yahoo.com.sg">ljggmx@yahoo.com.sg</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div><div style="font-family:times new roman, new york, times, serif;font-size:12pt;"><div>Hi Amit,<br><br>May I ask you a question? <br>In your calculation of local pressure using a trajectory file, did you get a single averaged localpressure.dat file? Or else you get a bunch of separate files for each frame (e.g., localpressure.dat0, localpressure.dat1, localpressure.dat2 ....)?<br>
</div></div></div></blockquote><div><br></div><div>Yes I do get different files for different trajectories. All the files seem to have the same problem ie a very large/small number printed as tensor elements of the pressure for some of the voxels.</div>
<div><br></div><div>Do you have such problems ? Could we compare our methodologies to use the local pressure version ?</div><div><br></div><div>Amit</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div><div style="font-family:times new roman, new york, times, serif;font-size:12pt;"><div><br>Thank you very much!<br><br>Cheers,<br>Jianguo<br><br></div><div style="font-family:times new roman, new york, times, serif;font-size:12pt;">
<br><div style="font-family:times new roman, new york, times, serif;font-size:12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight:bold;">From:</span></b> Amit Choubey <<a rel="nofollow" ymailto="mailto:kgp.amit@gmail.com" target="_blank" href="mailto:kgp.amit@gmail.com">kgp.amit@gmail.com</a>><br>
<b><span style="font-weight:bold;">To:</span></b> Discussion list for GROMACS users <<a rel="nofollow" ymailto="mailto:gmx-users@gromacs.org" target="_blank" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br><b><span style="font-weight:bold;">Sent:</span></b> Monday, 20 June 2011 07:08:03<br>
<b><span style="font-weight:bold;">Subject:</span></b> [gmx-users] Re: local pressure v4.5 issues<br></font><div><div></div><div class="h5"><br>Dear all,<div><br></div><div>I did another simulation with only SPC water. Then I used the local pressure gromacs to calculate the stresses. It seems to be reasonable. </div>
<div><br></div><div>I am not sure how to figure out what goes wrong with my previous simulations when plugged into the local pressure gromacs.</div>
<div><br></div><div>Could someone help me in figuring out whats the issue ?</div><div><br></div><div>Thank You.</div><div><br><div class="gmail_quote">On Fri, Jun 17, 2011 at 6:00 PM, Amit Choubey <span dir="ltr"><<a rel="nofollow" ymailto="mailto:kgp.amit@gmail.com" target="_blank" href="mailto:kgp.amit@gmail.com">kgp.amit@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Dear all,<br><br>I installed the git version of local pressure calculation from <br><br>
<a rel="nofollow" target="_blank" href="http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure">http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure</a><br><br>The I invoked mdrun<br>
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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 rel="nofollow" target="_blank" href="http://md.chem.rug.nl/cgmartini/index.php/3d">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><font color="#888888"><br>Amit Choubey<br>
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