Hi,
On Sat, Mar 15, 2014 at 6:25 AM, David A Case <case.biomaps.rutgers.edu>wrote:
>
> C-H is no different than N-H, as far as I know. tstep tells the program
> how
> far apart in time are the snapshots in your trajectory. This is required
> to
> turn a "snapshot number" into a real time value. tcorr is the maximum time
> for which you want the time correlation function. It's up to you, but
> there
> is usually lots of noise for times more than 1/10 to 1/5 of the total
> length
> of your trajectoyr.
>
In addition you may need to specify the NHdist keyword to something more
appropriate for C-H (~ 1.09 Ang. or so); the default (for N-H) is 1.02 Ang.
-Dan
>
> ...hope this helps....dac
>
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
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Received on Sat Mar 15 2014 - 10:00:02 PDT
