Jonathan,<br>
<br><br>
<div><span class="gmail_quote"></span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>Also,
I saw somewhere in the manual that you need to define B state
parameters for angles, torsions, etc. that involve perturbed atoms even
if that particular interaction doesn't change.</blockquote><div><br>
I vaguely remember that this may have been something that was changed
in 3.3 (perhaps now the default is to assume that the B state dihedrals
are the same, when before it was to assume they were zero) but I can't
find where I read this so possibly I'm making it up. And I always
repeat the parameters in my own calculations just to make sure. (In
3.2, failing to repeat them meant they were zero, which was bad).<br>
</div><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Now I think my A and B states are being defined properly. I am getting several warnings of this type from grommp:
<br>"No default Proper Dih. types for perturbed atoms, using normal values"</blockquote><div><br>
Yeah. I used to get that warning all the time, too. I think I had
concluded that it was OK. I don't seem to get it anymore so possibly
there was a "bugfix" that made the warning go away, but I can't recall
for sure and I don't have time to check right now.<br>
</div><br><br>
Best wishes,<br>
David<br>
<br>
</div><br>