[gmx-users] trjconv behaving differently in 3.3.3 vs previous versions
rob yang
nextgame at hotmail.com
Fri Mar 7 18:19:35 CET 2008
Okay, my mistake. Here's what each option gave me (all with -ur compact):
-pbc whole: broken protein, rectangular box
-pbc mol: intact protein, rectangular box, part of protein sticking outside the box
-pbc atom: intact protein, dodecahedron box
> but -pbc mol -ur compact should give you a dodecahedron but with intact
> molecules.
Let me play around with it a little more before submitting the input files to bugzilla. Thank you.
-Rob
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