Hi Mark.<br><br>Thanks a lot.<br><br>I'm already trying to find some clue in the manual. Anyway, what sort of extra information could be usefull?<br><br>Thanks a lot again! ;)<br><br>Jones<br><br><div><span class="gmail_quote">
On 7/26/07, <b class="gmail_sendername">Mark Abraham</b> <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Jones de Andrade wrote:<br>> Hi all.<br>><br>> I'm trying to implement a samll RB-potential for some molecules I'm<br>> working with. I choosen to go following the files from opls-aa force<br>> field included with gromacs. Unfortunatelly, I get this error:
<br>><br>> "No default Proper Dih. types, using zeroes"<br>><br>> Which is quite strange, as the error latelly refers to the following lines:<br>><br>> CT CT CT F 3 0.65084 1.95253
0.00000 -2.60338<br>> 0.00000 0.00000<br>> F CT CT F 3 5.02080 5.02080 0.00000 0.00000<br>> 0.00000 0.00000<br>><br>> And, for a final point that makes my doubt, I don't see any difference
<br>> between this lines and this ones from ffoplsaabon.itp from gromacs 3.3.1<br>> itself:<br>><br>> CA CT CT NC 3 5.77183 -2.67148 0.95814<br>> -4.05848 0.00000 0.00000 ;<br>
> CA CT CT NT 3 3.33465 -1.55226 2.82001<br>> -4.60240 0.00000 0.00000<br>><br>> Could anyone give me some help on this issue, please?<br><br>I guess that you've mangled some format, either in your modifications to
<br>the .itp file or your .top file. Read the relevant parts of Chapter 5<br>closely and compare with what you've done. We can't tell what the<br>problem is from the information you've provided so far.<br><br>
Mark<br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users
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