[Jmol-users] Using rotateselected in a loop?

[Rafael R. <ra...@if...>]

Dear all users,


 I have written a script to perform several rotation of a few atoms of the
initial structure and then save the rotated coordinates for each dihedral
angle in different PDB files. However, the script is always writing in the
output file only the coordinates of the initial structure without perform
any rotation on the molecule. The lines of my script is shown below. Could
you help to find a solution for this problem?


load 'piridina.sdf'

for ( i = 0; i <= 180; i = i+30)

select (*)[14][20];

select (atomno=C8);

select (atomno=C12);

select (atomno=C13);

rotateselected {C2}{C8} @i;

select (*);

f = "pir"+i+".pdb";

write COORDS PDB @f;

end for

Thanks in adivance!

All the best.

-- 
____________________________________________________________________
Rafael Rodrigues do Nascimento
IF - USP - São Paulo
Telefones: (11) 3091-6981  (USP)
              (11) 8273-1822  (Celular Tim)

"Eu te agradeço Deus por se lembrar mim, e pelo teu favor e que me
faz crescer!!"
____________________________________________________________________




-- 
____________________________________________________________________
Rafael Rodrigues do Nascimento
IF - USP - São Paulo
Telefones: (11) 3091-6981  (USP)
              (11) 8273-1822  (Celular Tim)

"Eu te agradeço Deus por se lembrar mim, e pelo teu favor e que me
faz crescer!!"
____________________________________________________________________