<html>
<blockquote type=cite class=cite cite>You can still first do it
'manually' with trjconv, with the added advantage<br>
that it only has to be done once, and you can check if it is done the
way<br>
you expect it to. Having said that, the last time I tried either -pbc
nojump,<br>
or the 'cluster' option, it didn't work the way I expected (but I also
did<br>
not have time then to get to the bottom of it).</blockquote><br>
Yeah, I have some trajectories where it does an OK job, others where I
have tried so many options and combinations to try and get it to get
things all together in the center of the box, to no avail.<br><br>
What I was actually suggesting is that the scripts can go over the pbc,
out one side and in the other, as if it was within the box. Since
it is continuous anyway with the simulation, shouldn't it also be with
the analysis scripts?<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, Monash University<br>
381 Royal Parade, Parkville VIC 3010<br>
<font color="#0000FF"><u>dallas.warren@vcp.monash.edu.au<br>
</u></font>+61 3 9903 9083<br>
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