On 2014-05-21 06:54, tarak karmakar wrote:
Hi Tsjerk,
Thanks for the quick reply.
I did the following
g_covar -f ../../npt_prod -s ../../npt_prod -n loop_II.ndx -o eigenval -v
eigenvec.trr -av average.pdb -b 0 -e 10000
g_anaeig -v eigenvec -entropy -temp 300 -b 0 -e 10000
What I want to plot is similar to this.
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC1304994/figure/fig4/
Is there any flag for this?
I've checked g_covar -h and g_anaeig -h but didn't get the proper way.
You need to run a
for($N=1000; ($N<=10000); $N+= 100) {
g_covar -e $N
g_anaeig
grep S from standard out and save it
}
Thanks,
Tarak
On Tue, May 20, 2014 at 11:04 PM, Tsjerk Wassenaar <tsje...@gmail.com>wrote:
Hi Tarak,
You will have to use -b/-e to set the start and end times.
Cheers,
Tsjerk
On Tue, May 20, 2014 at 12:18 PM, tarak karmakar <tarak20...@gmail.com
wrote:
Dear All,
Could anyone tell me how to plot configurational entropy as a function of
simulation time?
Do I need to manually specify the -dt(say after each 1 ns) during the
g_covar and then do g_anaeig in each of the step?
thanks,
Tarak
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