[AMBER] Cpptraj hbond function - solvent bridge

From: Miroslav Krepl <krepl.seznam.cz>
Date: Wed, 17 Sep 2014 17:36:49 +0200

Dear Amber,

I was wondering whether there is any way to make the cpptraj (my version
is 14.09) print out atom names in its solvent bridge function.

I use the following command:

hbond WATERS out waters.out :$A,$B solventdonor :WAT
solventacceptor :WAT avgout all.out
The cpptraj prints everything correctly, however, the default format of
the "#Bridging Solute Residues" data series is like:
Bridge Res 50:C    78:A   , 6573 frames.
Is there any option to make the cpptraj print also the atom name in
addition to the residue number and name? For example, to make it look
like this:
Bridge Res 50:C.OP1    78:A.OP1   , 6573 frames.
Thank you very much for any advice.
--Miroslav Krepl
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Received on Wed Sep 17 2014 - 09:00:03 PDT
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