28 Apr
2011
28 Apr
'11
6:46 p.m.
I would like to anchor a component of a complex while the others are optimized. With the MonteCarlo sampler is easy, just not adding a mover to the component. But ConjugateGradients moves the position anyway. Is there any way to nicely do this, or do I have to go to each particle of the component and set_is_optimized as False for all the x,y,z keys?
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Javier Velazquez
Postdoc at Salilab, UCSF
1700 4th st. Byers Hall, office 503.
94158 San Francsico