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Hello Mueller, Geoffrey (NIH/NIEHS) [E] <[email protected]> wrote: > > I was trying to use the DANI term in conjunction with the refine.py script. > > Is the diffusion anisotropy module set up with the python interface, i.e. > With the potlist and initialize functions? I counldn't find it in the > python documentation. > unfortunately, I don't have helpers for the Python interface yet, so you must do this manually. Please see the snippets included below. best regards-- Charles #first, set up dani potential xplor.command(""" param @par_axis.pro end structure @axis_new.psf end coor @axis_new_alternate.pdb evaluate ($kdani = 0.001) dani nres=300 class relax force $kdani potential harmonic coef 10.59 1.55 0.01 750 76.00 set echo off message off end @r2_r1_ein_rho_1ezac_750.tbl set echo on message on end end""") potList.append( XplorPot("DANI") ) rampedParams.append( MultRamp(1,1000,"potList['DANI'].setScale(VALUE)") ) # then make sure you set all IVMs correctly dyn.group( 'resid 500' ) dyn.hinge( "rotate", 'resid 500' ) minc.group( 'resid 500' ) minc.hinge( "rotate", 'resid 500' ) -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFJ09H8PK2zrJwS/lYRApQaAJ95KeNeZY3tRd15+glZ4b24CB1o7wCfcEdR jY2Gqp1jKKHVx1QAdUa4CGM= =zWVj -----END PGP SIGNATURE----- _______________________________________________ Xplor-nih mailing list [email protected] http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
