[AMBER] cpptraj hbond

From: George Tzotzos <gtzotzos.me.com>
Date: Mon, 26 Mar 2012 16:26:28 +0200

I'm new to cpptraj and therefore this may be trivial.

I'm using

cpptraj prmtop hbond.in

whereby hbond.in is:

trajin mdcrd
hbond out hbond.dat :142 avgout avg.da

It results in two files as expected but no hbonds are shown.

Using ptraj and the same mask I get hbonds with occupancy > 80%

If there's something wrong with the cpptraj syntax, I would be most grateful for your suggestions



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Received on Mon Mar 26 2012 - 07:30:03 PDT
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