CCL: About the software to calculate Ring Puckering parameters

[Daniel Roe <daniel.r.roe+*+gmail.com>]

 Sent to CCL by: Daniel Roe [daniel.r.roe|a|gmail.com]
 Hi,
 You can use the 'pucker' command from the MD analysis program CPPTRAJ
 (available here: https://github.com/Amber-MD/cpptraj , or as part of
 AmberTools: https://ambermd.org/AmberTools.php ) to calculate ring
 puckering using either the method of Cremer & Pople or Altona &
 Sundaralingam. The input would look something like:
 parm <topology file>
 trajin <trajectory file>
 pucker p1 :1*C1’ :1*C2’ :1*C3’ :1*C4’ :1*O4’
 cremer out pucker.dat
 run
 See the cpptraj manual
 (https://jenkins.jasonswails.com/job/amber-github/job/cpptraj/job/master/lastSuccessfulBuild/artifact/doc/CpptrajManual.pdf)
 for full details.
 Hope this helps,
 -Dan
 On Sun, Jun 27, 2021 at 11:39 PM Vlad Vassiliev vvv900[-]nci.org.au
 <owner-chemistry*ccl.net> wrote:
 >
 >
 > Sent to CCL by: "Vlad  Vassiliev" [vvv900~~nci.org.au]
 > Hi CCL Gurus,
 >
 > Could you suggest me any software (binary or/and source code) to calculate
 the Cremer-Pople Ring Puckering parameters for small cyclic molecules (for
 example, for Tetrahydrofuran).
 >
 > Thanks,
 > Vlad>
 >