mdrun looks for topol.tpr by default. specify "-s em.tpr" in your command <br><br><div class="gmail_quote">On Wed, Mar 7, 2012 at 8:33 PM, Lara Bunte <span dir="ltr"><<a 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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</font></blockquote></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>
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