<html>
Gerrit,<br><br>
<blockquote type=cite class=cite cite>However, there was an issue with
pdb2gmx that should have been fixed<br>
by now. The faulty version was not reading in two times the same<br>
dihedral from the rtp file. So if you're using pdb2gmx and you have<br>
defined your residue with two different dihedrals over the same<br>
torsion in the rtp file, check in the topology if there are indeed
two<br>
propers!</blockquote><br>
Thank you.<br><br>
Yes, I did try adding it to pdb2gmx, but it only inserted the last
dihedral defined. So I just added them to the topology file and
appears to be doing what it should be at the moment.<br><br>
However, I think I may try and combine the multiple dihedrals together
into a single expression, going to have a go at that next week
.....<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 9083</html>