int -> pdb conversion

Reece Kimball Hart reece at whoville.wustl.edu
Thu Jul 9 19:57:28 EST 1998


>>>>> On 05 Jul 1998 21:23:40 GMT, mjhsieh.bbs at bbs.life.nthu.edu.tw (Á©sèû) said:
Francis> I am trying to write a program convert torsion to pdb, did anybody write
Francis> it before?

Sorta.  There are programs in the Tinker package to convert between
Tinker's internal and Cartesian xyz format, and between xyz and pdb
formats.  Tinker source code and binaries are available from
http://dasher.wustl.edu/.  The relevant programs are intxyz and xyzpdb.  I
can't speak to whether this is the best (i.e., least tedious) way, but it
is a way.  Tinker may help, but I bet it'll require significant
intervention by the user.

Bonne Chance.
Reece

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Reece Hart, http://dasher.wustl.edu/~reece/, PGP:0xD178AAF9
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