Hi,
On Wed, Jul 27, 2011 at 10:02 AM, Sindrila Dutta banik
<sindrila.duttabanik.yahoo.com> wrote:
> (i) rms first mass out BB.rms :1-420.CA,N,C [for back bone]
This is fine.
> (ii) rms first mass out BB.rms :1-420 [for all nonhydrogen atoms]
If you want to select all non-hydrogen atoms you need something like:
:1-420&(!.H=)
which just means residues 1 to 420 and not atoms with names beginning
with H ( = and * are equivalent to the ptraj mask parser).
-Dan
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Received on Wed Jul 27 2011 - 11:00:03 PDT
