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On 8/03/2012 6:09 PM, Siew Wen Leong wrote:
<blockquote
cite="mid:CALAc=Jb+Zw8gb6Cf9sAh6fYvnd4LfZpbyXHLQYisZxoLWt9=rg@mail.gmail.com"
type="cite">mdrun looks for topol.tpr by default. specify "-s
em.tpr" in your command <br>
</blockquote>
<br>
Please look up what -deffnm is for. :-)<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CALAc=Jb+Zw8gb6Cf9sAh6fYvnd4LfZpbyXHLQYisZxoLWt9=rg@mail.gmail.com"
type="cite"><br>
<div class="gmail_quote">On Wed, Mar 7, 2012 at 8:33 PM, Lara
Bunte <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:lara.bunte@yahoo.de">lara.bunte@yahoo.de</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
After I used<br>
<br>
<br>
grompp -f em.mdp -p topol.top -c solvated.gro -o em.tpr<br>
<br>
to collect my files into one em.tpr file (which is the meaning
of gromp as fas as I understand it)<br>
<br>
Then I start mdrun for energy minimization with the command<br>
<br>
mdrun -nt 1 deffnm em<br>
<br>
<br>
and got the error<br>
<br>
Can not open file:<br>
topol.tpr<br>
<br>
<br>
What ist the problem?<br>
<br>
Thank you<br>
Greetings<br>
Lara<br>
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</div>
<br>
<br clear="all">
<br>
-- <br>
Regards,<br>
Leong Siew Wen<br>
<br>
“Making the simple complicated is commonplace; making the
complicated simple, awesomely simple, that’s creativity.”<br>
<b>- Charles Mingus-</b><br>
<br>
<br>
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