AMBER Archive (2004)

Subject: AMBER: hbond analysis in ptraj(%occupied>1)

From: Lishan Yao (yaolisha_at_msu.edu)
Date: Thu Mar 25 2004 - 09:19:01 CST

Dear amber users:
     I used ptraj to do the hbond analysis. I got %occupied >1. Does
that mean :971_at_O4 forms hbond with more than one water molecule or some
else? By the way, could anyone please tell me what is the "lifetime" in
the output?

Best,
Lishan
 
       DONOR ACCEPTORH ACCEPTOR
  atom# :res_at_atom atom# :res_at_atom atom# :res_at_atom %occupied
distance angle lifetime maxocc
 ---------------- ---------------------------------
-------------------------------------
| 15540 :971_at_O4 | solvent acceptor | 101.98 2.852 (
0.14) 26.75 (14.75) 3.5 ( 5.7) 39

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