rotating coordinates

Randal R. Ketchem rrk at iris3.chem.fsu.edu
Fri Oct 2 11:34:31 EST 1992


Dear netters,

I am looking for code, preferably in C, that will read in a PDB protein file,
create bond vectors, allow one to perform torsional rotations about
desired bonds, and then output the new coordinates.

I know how to rotate a vector, as in rotating bonds about some torsion angle,
but I don't have code to read in a PDB file and connect the atoms into bond
vectors. I could do the torsion rotations once the vectors were established,
so I really only need the code to read a PDB file and create the bond
vectors.

I have access to a commercial molecular modeling program, but I would then
have to sit at the console to do the rotations.

Please respond to rrk at sb.fsu.edu.

Thanks,
Randy

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