Hi Rajarshi
I use the pucker command from cpptraj. You can specify the atommask of the
six (or five) membered ring and it will calculate Cremer-Pople or Altona
puckering (in function of what you specified). Have a look at the correct
syntax in the manual!
Kind regards
Charles-Alexandre Mattelaer
Op ma 9 jul. 2018 07:40 schreef Rajarshi Roy <phd1701171011.iiti.ac.in>:
> Dear AMBER users and developers
>
> I want to estimate the different puckering states of carbohydrates in my
> simulation. Is there any tool for calculating Cremer-Pople parameters
> (theta, phi and Q) for pyranose ring like g_puckering tool in GROMACS?
>
> Thank you in advance
>
>
> --
>
> with regards
> Rajarshi Roy
>
> PhD Research Scholar
> Biosciences and Biomedical Engineering
> Indian Institute of Technology, Indore
> India
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Received on Sun Jul 08 2018 - 23:00:04 PDT
