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#17813 - 04/29/08 07:08 AM Initialization of coordinates
charmm_user Offline
Forum Member

Registered: 04/28/08
Posts: 21
Loc: Germany
Dear all,

i want to initialize the coordinates for a sequence of
16 aminoacids. I have only the sequence not the
coordinates of all of the atoms, is there in charmm
a way to initialize these cartesian coordinates randomly
given a sequence? I have tried with "coor init" but
when i write the command "print coor" all the entries
are filled with 9999.

thanks.

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#17814 - 04/29/08 10:43 AM Re: Initialization of coordinates [Re: charmm_user]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4742
Loc: ~ 59N, 15E
"coor init" initializes the selected coordinate to their initial UNDEFINED state.

To get random coordinates you can try:
random ...
scalar x set random select ... end
scalar y set random select ... end
scalar z set random select ... end

miscom.doc, scalar.doc, select.doc
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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