LUA command(s) to count/identify hydrogen bonds

Case number:845813-2007744
Topic:Game: Tools
Opened by:jeff101
Opened on:Thursday, May 2, 2019 - 18:08
Last modified:Thursday, May 2, 2019 - 18:40

Often in Design Puzzles, I want certain hydrogen bonds to form.
While manually I can view and count how many hydrogen bonds
come off a certain segment and what segments & atoms they
connect, it would be nice to make recipes do this for me.
This leads me to ask for LUA commands that do as below:

(1) Make a LUA command that will give the total number of
hydrogen bonds formed by a given segment.

(2) Make LUA commands to read information about each
hydrogen bond on a particular segment. Manually we can
determine which segments atoms & monomers each hydrogen
bond connects and whether the hydrogen bond is for sheet
helix loop sidechain or non-protein (see the View Menu).
Why not let LUA commands access the same information?

(3) If possible, also make LUA commands that tell each
hydrogen bond's strength or energy contribution and
how long it is (N to O distances are more helpful to
me in many cases than are distances involving H's).

(Thu, 05/02/2019 - 18:08  |  1 comment)

jeff101's picture
User offline. Last seen 52 min 11 sec ago. Offline
Joined: 04/20/2012
Groups: Go Science

(4) Make LUA commands like in (1-3) above but for
disulfide bonds instead of hydrogen bonds. In the
disulfide analog of (3), sulfur to sulfur distances
could be reported. Perhaps one set of LUA commands
could be used for both disulfide and hydrogen bonds.


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