[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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber

Received on Wed Sep 17 2014 - 09:00:03 PDT