Re: [AMBER] Cpptraj bridge

From: Alessandra Lacetera <alessandra.lacetera.gmail.com>
Date: Fri, 28 Feb 2014 16:05:01 +0100

Thank you so much...
finally my problem was the version of Ambertools which was 12.
No I manage to have the bridge option, but I have an other question.
Is there any change to find the bridge waters which are between the ligand
and receptor?
I mean... it will be very useful to have a mask to identify the receptor
and the other for the ligand (more or less like in MMPBSA).

For example, I've tried in this way:

hbond HB out HB.out :1-143 nointramol series avgout avg.dat solventdonor
:WAT solventacceptor :WAT.O bridgeout bridge.dat printatomnum

 where 1-143 are the residues of both protein and ligand. I have tried also
with the ligand but doesn't work
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Received on Fri Feb 28 2014 - 07:30:03 PST
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