<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt"><div><span>Dear Justin</span></div><div><span>Ok,</span></div><div><span>I looked at gmxcheck help. There is an option to have output in latex format</span></div><div><span></span></div><div style="color: rgb(0, 96, 191);"> -m doc.tex Output, Opt. LaTeX file</div><div>so I used this command line:<br></div><div> <span style="color: rgb(0, 64, 127);">gmxcheck -s1 nvt.tpr -s2 npt.tpr -m doc.tex</span></div><div> again I could see result on the screen but the expected doc.tex file did not come out?</div><div><br></div><div>Regards</div><div>D.M<br></div><div><br></div><div><br></div> <div style="font-family: arial, helvetica, sans-serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial"
size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Justin A. Lemkul <jalemkul@vt.edu><br> <b><span style="font-weight: bold;">To:</span></b> delara aghaie <d_aghaie@yahoo.com>; Discussion list for GROMACS users <gmx-users@gromacs.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Saturday, 16 June 2012, 17:28<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [gmx-users] How to compare two pdb files<br> </font> </div> <br><br><br>On 6/16/12 8:54 AM, delara aghaie wrote:<br>> Dear Justin<br>> I expected the gmxcheck program to print all the differences between nvt.tpr and<br>> npt.tpr.<br>> It seems that this only writes the velocities of atoms in x,y and z direction.<br>> Am I right?<br>> <br><br>No. It prints all differences it finds. Thus, if it's only printing velocities, all other information in the .tpr files is the same, but the velocities are
different.<br><br>-Justin<br><br>-- ========================================<br><br>Justin A. Lemkul, Ph.D.<br>Research Scientist<br>Department of Biochemistry<br>Virginia Tech<br>Blacksburg, VA<br>jalemkul[at]vt.edu | (540) 231-9080<br><a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br><br>========================================<br><br><br><br><br> </div> </div> </div></body></html>