On Fri, Jul 20, 2018 at 10:20 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>>
>> And if I finally get the "distribution of components" plot, how would I
>> know, which conformation is represented by which part of the plot?
This can be done using the 'filter' command and your 'projection'
data. After reading in your trajectory and projection data:
trajin MyTraj.nc
readdata Project.dat
the 'filter' command can be used to select regions of interest. Note
that when reading the projections back in, the data set index will
refer to the column (eigenvector 1 is in column 2):
# Select regions between -30 to -25 for PC1 and 10 to 15 for PC2
filter Project.dat:2 min -30 max -25 Project.dat:3 min 10 max 15
trajout filtered.pc.nc
-Dan
>>
>> Thanks for your help!
>> Karolina Mitusińska
>> PhD student
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Received on Fri Jul 20 2018 - 07:30:04 PDT
