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<blockquote type=cite class=cite cite>Yes -- that is what grompp does, at
least its mayor task.<br>
It reads in all the [*_types] definitions from the *.top and *.itp<br>
files specified, and uses those to fill in all the blanks in the<br>
[bonds] [angles] etc. definitions. If you prefer, you could
also</blockquote><br>
FYI, I have now sorted this all out.<br><br>
I checked the bond/angle/dihedral warnings that grompp came up with
against what was in the force field. Surprise, surprise, they
weren't there. Once I defined them, things work fine.<br><br>
On another note, a suggestion for who ever puts together the manual
etc. A short summary of the type of information that can be
obtained from all the analysis scripts provided with the software package
might be an idea. Each time I read through the chapter that
outlines how to use them I discover something new. And some of them
are a little cryptic.<br><br>
To those that have developed GROMACS, well done. The more I use it,
the more I see how powerful, yet flexible, it is. Takes a bit to
get into though ;-)<br><br>
Catch ya,<br>
<x-sigsep><p></x-sigsep>
<b>Dr. Dallas Warren<br>
</b><i>Research Fellow<br>
</i>Department of Pharmaceutical Biology and Pharmacology<br>
Victorian College of Pharmacy<br>
Monash University<br>
381 Royal Parade<br>
Parkville VIC 3010<br>
<font color="#0000FF"><u>dallas.warren@vcp.monash.edu.au<br>
</u></font>+61 3 9903 9076</html>