[AMBER] Cpptraj HBond salt bridge output question

From: Amy Rice <arice3.hawk.iit.edu>
Date: Wed, 25 Oct 2017 10:22:27 -0500

Hi all,
I have a membrane system with a large number of ions and am interested in
seeing which functional groups these ions are bridging. The use of
solventdonor, solventacceptor, and bridgeout keywords gives information on
which residues the ions are coordinating, but since I have very large
residue definitions this output does not provide the level of detail that I
am interested in. Is there any way to have hbond output which specific
atoms are involved in the interactions, rather than just which residues?
For example, the bridge output looks like this:
Bridge Res 227:HEP5 233:HEP5, 62502 frames.
Is there any way to make it something like this instead:
Bridge Res 227:HEP5.atoms_involved 233:HEP5.atoms_involved, 62502 frames.

Thank you for your help,
- Amy

Amy Rice
Ph.D. Student
Physics Department
Illinois Institute of Technology
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Received on Wed Oct 25 2017 - 08:30:02 PDT
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