[AMBER] Lifetime Analysis in cpptraj

From: MOHD HOMAIDUR RAHMAN <rahmanhpu.gmail.com>
Date: Tue, 22 Nov 2016 00:50:06 +0530

Dear Amber User's

I am trying to calculate hbond life time in AmberTools 16.0

hbond WAT_WAT out hbond.dat acceptormask :SPC donormask :SPC.O angle 135.0
dist 3.5 \
              nointramol avgout wat_avg.dat series
run
writedata series-hbond.dat *[solutehb]
lifetime *[solutehb] out hbond_lifetime.out cut 0.1

So after running lifetime command it generates very large no of dataset
(may be equal to total no of bond pairs, I didn't counted).

In my case the lifetime out file give total 831969 curve. while I want
only lifetime between two pairs without any resid dataset information in
single average curve.

So how to proceed with that.

Thanks & regards
Rahman
'''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''
*M*d* H*omaidur* R**ahman *( Research Scholar )
Lab No. 510, Computational Biophysics Lab.
Department of Biotechnology
Indian Institute of Technology-Madras
Chennai-600 036, India
*Mobile No = +91- 7845991785*
'''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Nov 21 2016 - 11:30:03 PST
Custom Search