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<P>thanks for your reply!</P>
<P>but I do not understand. The posre.itp and the .top files are built by
the "pdb2gmx" <BR>they should be matched. Why does it happen that the
position restraints file does not match the topology file .Could you tell
me where I can find the reason.</P>
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<DIV></DIV>From: <I>Mark Abraham
<Mark.Abraham@anu.edu.au></I><BR>Reply-To: <I>Discussion
list for GROMACS users
<gmx-users@gromacs.org></I><BR>To: <I>Discussion list for
GROMACS users
<gmx-users@gromacs.org></I><BR>Subject: <I>Re: [gmx-users]
about the position-restrained MD.</I><BR>Date: <I>Fri, 09 Mar
2007 14:21:31 +1100</I><BR>>Liu Lin wrote:<BR>> > Dear
gmx-users:<BR>> ><BR>> > I can not finish my
position-restrained MD job. When the pr started<BR>> > ,it stopped
immediately. The log told that<BR>> > "Program grompp, VERSION
3.3.1<BR>> > Source code file: toppush.c, line: 1108<BR>> >
Fatal error:<BR>> > [ file "posre.itp", line 28 ]:<BR>>
> Atom
index (27) in position_restraints out of bounds (1-25)"<BR>> > I can
not find out the reason.<BR>><BR>>Your job didn't even start the
MD... this error message says that grompp<BR>>is failing. Your position
restraints file doesn't match your topology<BR>>somehow, but you'll have
to work out why that is
so.<BR>><BR>>Mark<BR>>_______________________________________________<BR>>gmx-users
mailing
list gmx-users@gromacs.org<BR>>http://www.gromacs.org/mailman/listinfo/gmx-users<BR>>Please
don't post (un)subscribe requests to the list. Use the<BR>>www interface
or send it to gmx-users-request@gromacs.org.<BR>>Can't post? Read
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