On Wed, Dec 30, 2020, MYRIAN TORRES RICO wrote:
>
>I have a question about the data's treatment in pucker.in. I have
>obtained my file.crd of 80ns more less, but when I launch the
>puckering calculation and I represent the graphs in Origin, only 10ns
>appears...why? any idea?
Does this happen only with pucker calculations? What happens if you use
the same trajin commands, but ask for something like distance? What
happens if you ask for fewer snapshots in the trajin commands? Don't be
afraid to experiment.
Also, look at the file that cpptraj creates: does it have the expected
number of lines?
Basically, there are many ways that one could get the behavior you
describe. (It could even that Origin doesn't understand the format.) If
you can't debug it yourself, you will need to post the exact commands you
gave to cpptraj.
...good luck....dac
--
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David A. Case | email:
Dept. of Chemistry & Chemical Biology | david.case.rutgers.edu
Rutgers University | skype: dacase
174 Frelinghuysen Road, Rm. 208b | cell: +1-609-751-8668
Piscataway, NJ 08854 USA | web: casegroup.rutgers.edu
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Received on Wed Dec 30 2020 - 06:30:04 PST
