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<DIV><FONT size=3>Hi,gmx-users,</FONT></DIV>
<DIV><FONT size=2> </FONT><FONT size=3>Now I want to control
the motion of a certain atom (due to special needs).So I added some
codes like <EM>"<FONT color=#ff0000>if(n==my_atom)xprime[n][d]
= x[n][d]+...;"</FONT></EM> in the functionstatic <EM>"void
do_update_md()"</EM> of the file<EM> "gromacs-4.0.7\src\mdlib\update.c".</EM>But
when mpi run,The gromacs performs a domain decomposition algorithm ,which
assign a certain amount of atoms to each CPU(The atoms called local
atoms).But the serial number "n" of local atoms always start from 0.So the
code <EM>"<FONT color=#ff0000>if(n==my_atom)"</FONT></EM> is
futile.</FONT></DIV>
<DIV><FONT size=2> <FONT size=3>Now I</FONT> </FONT><FONT
size=3>come into consideration to differentiate "my_atom" by its name.But I am
not sure about whether there exist the atom name at the the process
of mdrun.Or Is there a more simple way to achieve it.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>{The functions be involved with <FONT size=3>domain
decomposition algorithm </FONT></FONT><FONT size=2>are:</FONT></DIV>
<DIV><FONT size=2><FONT size=3> </FONT>
<DIV class=O v:shape="_x0000_s1026">
<DIV style="mso-char-wrap: 1; mso-kinsoku-overflow: 1"><SPAN lang=EN-US
style="mso-fareast-font-family: 宋体; mso-hansi-font-family: Arial; mso-fareast-language: ZH-CN">
<DIV class=O v:shape="_x0000_s1026">
<DIV style="mso-char-wrap: 1; mso-kinsoku-overflow: 1"><SPAN lang=EN-US
style="mso-fareast-font-family: 宋体; mso-hansi-font-family: Arial; mso-fareast-language: ZH-CN">/src/mdlib/domdec.c(7458)
</SPAN><SPAN lang=EN-US
style="mso-fareast-font-family: 宋体; mso-hansi-font-family: Arial; mso-fareast-language: ZH-CN">void
dd_partition_system() (called by do_md())</SPAN></DIV>
<DIV style="mso-char-wrap: 1; mso-kinsoku-overflow: 1"><SPAN lang=EN-US
style="mso-fareast-font-family: 宋体; mso-hansi-font-family: Arial; mso-fareast-language: ZH-CN">
<DIV class=O v:shape="_x0000_s1026">
<DIV style="mso-char-wrap: 1; mso-kinsoku-overflow: 1"><SPAN lang=EN-US
style="mso-fareast-font-family: 宋体; mso-hansi-font-family: Arial; mso-fareast-language: ZH-CN">/src/mdlib/domdec.c(3365)
</SPAN><SPAN lang=EN-US
style="mso-fareast-font-family: 宋体; mso-hansi-font-family: Arial; mso-fareast-language: ZH-CN">static
void get_cg_distribution()</SPAN></DIV>
<DIV style="mso-char-wrap: 1; mso-kinsoku-overflow: 1"><SPAN lang=EN-US
style="mso-fareast-font-family: 宋体; mso-hansi-font-family: Arial; mso-fareast-language: ZH-CN">
<DIV class=O v:shape="_x0000_s1026">
<DIV style="mso-char-wrap: 1; mso-kinsoku-overflow: 1"><SPAN lang=EN-US
style="mso-fareast-font-family: 宋体; mso-hansi-font-family: Arial; mso-fareast-language: ZH-CN">/src/mdlib/domdec_network.c(187)</SPAN><SPAN
lang=EN-US
style="mso-fareast-font-family: 宋体; mso-hansi-font-family: Arial; mso-fareast-language: ZH-CN">void
dd_scatter() </SPAN></DIV></DIV></SPAN></DIV></DIV></SPAN></DIV>
<DIV style="mso-char-wrap: 1; mso-kinsoku-overflow: 1"><SPAN lang=EN-US
style="mso-fareast-font-family: 宋体; mso-hansi-font-family: Arial; mso-fareast-language: ZH-CN"></SPAN> </DIV></DIV></SPAN></DIV>
<DIV
style="mso-char-wrap: 1; mso-kinsoku-overflow: 1; mso-line-spacing: '100 50 0'"></DIV></DIV>}</FONT></DIV>
<DIV>
Thank your.</DIV>
<DIV>
chuan</DIV></BODY></HTML>