Dear Amber's users,
I am using the following command to calculate the time autocorrelation
function (using ptraj) but it did not work!
vector v1 :1.C13,:1.C15,:1.C36 corrplane order 2
analyse timecorr vec1 v1 vec2 v1 tstep 2 norm out v1_plane.out
i also tried it with:
vector v1 :1.C13,C15,C36 corrplane order 2
the output shows:
PTRAJ: vector v1 :1.C13, :1.C15, :1.C36 corrplane order 2
Mask [:1.C13,] represents 1 atoms
WARNING in ptraj(), vector: < 3 atoms given for vector corrplane, ignoring command
PTRAJ: analyse timecorr vec1 v1 vec2 v1 tstep 2 norm out v1_plane.out
WARNING in ptraj(), analyze timecorr: no vector with name v1 found, ignoring command
[No output trajectory specified (trajout)]
any help
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Received on Wed Feb 06 2008 - 06:07:19 PST
