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Hi-- Sangwon Lee <[email protected]> wrote: > > Would you tell me where I could find any example script > files for the structure calculation involving carbonyl or > nitrogen CSAs? in the XPLOR interface, setup for carbonyl CSAs can be found in test/hbda.inp for the Python interface, examples can be found in python/tests/csaPotTest.py. The setup and default parameters can be found in python/csaPotTools.py Please write if you have further questions. regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.2 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFD/HvQPK2zrJwS/lYRAtSPAJ9IJk/cF9/NpOumyEzF51T91oo9vQCdH7Uk AAZIrE48ZWm5vUXKptROySw= =T+p2 -----END PGP SIGNATURE-----
