Hi Jestin,<br><br>As I said, the last line in the .gro file codes for the box. So, you have a singular box! You probably did something wrong with editconf. Did you give it box dimensions at all (-box/-d). Have a look at the help: editconf -h
<br><br>Besides that, do have a look at the procedure you used to obtain the topology and such. You shouldn't have a non-integer total charge, as Justin pointed out.<br><br>Cheers,<br><br>Tsjerk<br><br><div class="gmail_quote">
On 4 Dec 2007 07:36:32 -0000, JMandumpal <<a href="mailto:jesbman@rediffmail.com">jesbman@rediffmail.com</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<p>
Dear users,<br>
<br>
What I see the difference between the .gro file given at the examples in the tutor directory and my own .gro file is that <br>
<br>
the last lines gives 0.000 0.000 0.0000 in my file and in the examples it is not. <br>
<br>
I assume it is the dimension of the box, isn' it?<br>
<br>
I built up the gro file using editconf -f *.pdb file.<br>
<br>
<br>
<br>
<br>
regards<br>
Jestin Mandumpal
</p>
<br><br>
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