Hi,
On Tue, Apr 14, 2015 at 2:25 AM, Atila Petrosian
<atila.petrosian.gmail.com> wrote:
> parm complex.prmtop
> trajin prod.mdcrd
> hbond :1-93 series out nhb.dat avgout avghb.dat
>
> Is this file true?
Sure, although as always the best way to proceed if you're unsure is
to run the analysis on a small part of your trajectory first (say the
first 100 frames) to make sure you're getting the output you expect.
Also make sure you read the manual to understand what each keyword is
doing. For example, you specify 'series' to keep track of hydrogen
bond time series, but you're not actually doing anything with those
data sets afterwards, so you may want to remove that keyword unless
you need it.
Hope this helps,
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Tue Apr 14 2015 - 07:00:02 PDT
