<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"><font face="Tahoma" size="2">On </font><font face="Tahoma" size="2">Wednesday, July 8, 2009 2:32:53 AM</font><font face="Tahoma" size="2">subarna thakur <thakur.subarna@yahoo.co.in> wrote:<br><b><span style="font-weight: bold;"></span></b></font><div style="font-family: arial,helvetica,sans-serif; font-size: 10pt;"><div><br></div>
<div>> Can anybody please tell me how to install topolbuild 1.2.1
programm in 32 bit machine with<br>> Fedora linux operating system. I
cannot understand the instruction given in the READ ME file</div><br></div>Apparently some versions of make do not handle my make files the same way that<br>the version of make I use does. to correct this, replace the file in src named Makefile<br>with the attached version.<br><br>Second, to allow larger memory allocation for recursive ring detection in<br>some complicated ring systems, the estimate of maximum number of rings<br>needs to be increased. In the source code, in file topolbuild.c,
change the<br>following line:<br><br> max_rng = num_bonds/2;<br>to<br> max_rng = 3 * num_bonds/4;<br><br>Third, to correct for an error in setting a ring type flag, in file ringdetect.c,<br>function aromaticity <br>change<br> ar_set[(t_ring_atomno[i][j])][3]++;<br>
to<br> ar_set[(t_ring_atomno[i][k])][3]++;<br><div> <br>Then type make to compile.<br><br>Once the program is compiled, you can relocate the executable, named<br>topolbuild, and the entire dat directory where you wish them to be.<br>Items in the water_and_ions directory need to be placed where grompp<br>can find them.<br><br><br>Sincerely,<br><br><br></div>-- <br>Bruce D. Ray, Ph.D.<br>Associate Scientist, and Operations Director<br>NMR Center<br>IUPUI<br>Physics Dept.<br>402 N. Blackford St.<br>Indianapolis, IN 46202-3273<div><br><br></div></div><br>
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