About pbc

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Nov 08 2016 - 15:10:56 CST

I used

pbc wrap -sel "protein" -centersel "segname PRA" -center com -compond

followed by

pbc wrap -sel all -centersel "protein" -center com -compound fragment

for a long MD with a single chain protein having a Fe(II) active site
(treated non bonded). I got all within the water box for the last frame and
a few frames before that, not for all frames. I thought that the "all"
should have forced all frames.

Thanks for advice

francesco pietra

This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:20:47 CST