I'm not sure if this is the right web page 开发者_StackOverflow中文版to ask...
I have a xyz file I have generated:
C 0 0 0
O 0 0 0.1
O 0 0 0.2
C 0 0 0.6
O 0 0 0.5
O 0 0 0.4
.
.
.
How can I select a specific atom in command line or measure the distance between two atoms (pymol)?
pymol select
command is described in detail here:
http://www.pymolwiki.org/index.php/Property_Selectors
In your case, to select certain atom(s), you can use:
select C_atoms, name C # select all C atoms and name the selection C_atoms
select atom_4, id 4 # select the 4th atom in the file and name it atom_4
select idx_4, index 4 #
select rank_4, rank 4 #
as for the difference between rank, ID, index
for atoms, see
http://www.mail-archive.com/pymol-users@lists.sourceforge.net/msg08503.html
I have sent an email to the pymol email-list. I need to find the ID of the atom/molecule I want (I'm sure there is a better way but I have used the gui interface) and then:
select id <num>
or
distance id<num>, id<num>
to measure distance
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