Hi,
I am making a hbond analysis of selected atoms during a MD trajectory
using ptraj (amber8) using the input below. First, I am not sure about
the meaning of the "time" keyword in the hbond command (sometimes I saw
values of 1 or 0.75). If I'm correct there is no clue in the manual.
Output:
atom# :res.atom atom# :res.atom atom# :res.atom %occupied distance
| 5800 :358.O1 | 1668 :105.H 1667 :105.N | 99.50 3.023 ( 0.13)
angle lifetime maxocc
19.90 (11.37) 180.9 (150.9) 488 |..........|
Over a trajectory of 400ps, with 400 snapshots collected, would this
output mean that the hbond has 99.5% occupancy during the trajectory,
a distance of 3.023+/-0.13, an angle of 19.9+/-11.37 (I assume that
the number in parentheses are the standard deviations, right?)
Then, how are the lifetime and maxoccupancy defined?
Input:
trajin test_mmd.xyz
center :163
rms first .CA,N,C
prnlev 3
donor mask .O1
acceptor mask :105.N :105.H
hbond series hbond out test_hbond.out \
solventdonor WAT O \
solventacceptor WAT O H1 \
solventacceptor WAT O H2 \
time 1.0 distance 3.5
Thanks very much for the info
Giulio Rastelli
--
Prof. Giulio Rastelli
Dipartimento di Scienze Farmaceutiche
Facolta' di Bioscienze e Biotecnologie
Universita' di Modena e Reggio Emilia
Via Campi 183
41100 Modena - ITALY
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tel 0039-059-2055145
fax 0039-059-2055131
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Received on Tue Jun 14 2005 - 15:53:01 PDT
