-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1
Hi-- > > I would like to know wether it exists a new algorithm under Xplor-NIH for > dynamics (in particular for cartesian dynamic). And if yes, how can I use in > my scripts ? > The most efficient algorithm for pure Cartesian dynamics is still accessed via the DYNAmics VERLet statement. However, it is not generally appropriate to use this integrator if pseudo atoms (like those used to model dipolar coupling tensor orientation) are present. The IVM (internal variable module) can be accessed via the DYNAmics INTErnal statement, or via the ivm module in the Python interface. This module can be used for Cartesian dynamics, but since there is some overhead, it's best used when at least some of the coordinates are restrained. Examples of its use can be found in eginputs/protG in the Xplor-NIH distribution. regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFA3Ec7PK2zrJwS/lYRAq/pAJ90Li8y9QowazdRF9a7fbSEC2yt5gCfV0Qp 01wvMogHKnEJJh189JmhR+w= =lNY2 -----END PGP SIGNATURE-----
