Hi all,
I am trying to calculate the pucker in a six member ring. I use this lines
in ptraj
trajin data-0.00.crd
pucker name1 :233.C6 :233.C7 :233.N8 :233.C8A :233.C4A :233.N5 out
puckerDHPpseudo.dat cremer offset -90.0
pucker name2 :233.C6 :233.C7 :233.N8 :233.C8A :233.C4A :233.N5 out
puckerDHPamp.dat cremer amplitude offset -90.0
go
For the amplitude I get the output
1.00 90.048991
2.00 90.045684
3.00 90.033221
4.00 90.094447
5.00 90.075243
6.00 90.126185
7.00 90.107877
8.00 90.065907
9.00 90.095487
10.00 90.103874
and for pseudorotate
1.00 95.892046
2.00 70.439829
3.00 -150.576896
4.00 171.025833
5.00 165.689818
6.00 152.105514
7.00 142.713603
8.00 -164.182655
9.00 148.811860
10.00 150.728189
11.00 140.514928
12.00 5.599644
Could some please help me understand this. thanks, ganesh
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Received on Thu Oct 15 2009 - 13:00:04 PDT
