That's odd, unless the values are -666. I just looked at the source
code, and it seems as if the temperature is passed on to the right
functions.
Erik
bipin singh skrev 2011-02-28 19.34:
NO, its giving same result no matter what temperature you provide
using -temp option.
On Mon, Feb 28, 20
NO, its giving same result no matter what temperature you provide using
-temp option.
On Mon, Feb 28, 2011 at 23:55, Erik Marklund wrote:
> It computes the same acf, but the thermodynamic/kinetic calculations give
> different results for different -temp, don't they?
>
> Erik
>
> bipin singh skr
that temperature has nothing to do with the simulation itself, so the ACF will
not change (it is meant for the analysis of Gibbs energy associated with the
breaking of that hydrogen bond you are analysing).
best
Andre
On Mon, Feb 28, 2011 at 2:01 PM, bipin singh wrote:
> Thanks for your suggest
It computes the same acf, but the thermodynamic/kinetic calculations
give different results for different -temp, don't they?
Erik
bipin singh skrev 2011-02-28 18.01:
Thanks for your suggestions.
Can you please give some explanation for my second doubt...
2011/2/28 André Farias de Moura ma
Thanks for your suggestions.
Can you please give some explanation for my second doubt...
2011/2/28 André Farias de Moura
> the manual does not enclose all the necessary knowledge for any kind of MD
> simulation or analyses, so you have to read some papers and textbooks as
> well.as I've alre
the manual does not enclose all the necessary knowledge for any kind of MD
simulation or analyses, so you have to read some papers and textbooks as
well.
as I've already pointed out, g_hbond reads the whole set of frames, but the
results are meaningful (in the sense of having a homogeneous varianc
Hello,
I am usng g_hbond to calculate H bond auto correlation during the simulation
for two residues in my system, I have two doubts regarding this:
1)How to use -acflen to calculate autocorrelation for all the frames instead
of half of the frames
2) What is the use of -temp option in calculating
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