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ViewerFramework.VFCommand.Command --+ | mvCommand.MVCommand --+ | MolecularDynamicsAmber94
This class allows you to select an Amber94 instance from Amber94Config whose keys are ids specified in setup_Amber94 for the Amber94 instances.You can also set md options, freeze atoms, specify constrained atoms and anchor atoms and set maxStep. The md can be run repeatedly. Package : Pmv Module : amberCommands Class : MolecularDynamicsAmber94 Command : molecularDynamicsAmber94 Synopsis: return_code<-md_Amber94(key, maxStep, **kw) Arguments : key --- is key into Amber94Config dictionary
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__call__(self,
key,
maxStep,
**kw) return_code<-md_Amber94(key, maxStep, **kw) possible return codes: >0 converged, final iteration number -1 bad line search, probably an error in the relation of the funtion to its gradient (perhaps from round-off if you push too hard on the minimization). |
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doit(self,
key,
maxStep,
**kw) virtual method. |
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| updateCoords(self, cbNum=0, nbat=300, coords=[], energies=[], step=[]) | ||
| Close_cb(self, ifd, event=None) | ||
| buildForm(self) | ||
| disableCallbackFreq(self, event=None) | ||
| set_filename(self, event=None) | ||
| Accept_cb(self, event=None) | ||
| setMdOpts(self, event=None) | ||
| setFrozenAtoms(self, event=None) | ||
| setConstrainedAtoms(self, event=None) | ||
| update(self, event=None) | ||
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guiCallback(self) Default callback function called by the gui |
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Inherited from Inherited from Inherited from |
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Inherited from |
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return_code<-md_Amber94(key, maxStep, **kw) possible return codes: >0 converged, final iteration number -1 bad line search, probably an error in the relation of the funtion to its gradient (perhaps from round-off if you push too hard on the minimization). -2 search direction was uphill -3 exceeded the maximum number of iterations -4 could not further reduce function value -5 stopped via signal (bsd) key is key into Amber94Config dictionary
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