Manipulation the score function

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Manipulation the score function

Postby peterk » Sun Dec 23, 2012 1:21 pm

Dear Sargis,

I'm interested in manipulating the score function by for example altering the contribution of the polar-bond weight for the output score :shock:
Is there a way to do that if I'm using the 0.8 version for Windows?

Thanks
Peter
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Re: Manipulation the score function

Postby sargis » Sun Dec 23, 2012 3:14 pm

peterk wrote:Dear Sargis,

I'm interested in manipulating the score function by for example altering the contribution of the polar-bond weight for the output score :shock:
Is there a way to do that if I'm using the 0.8 version for Windows?

Thanks
Peter

Dear Peter,

As far as I know, this needs to be done from within AutoDock 4 or Vina. There is no easy way to do this from withing PyRx. If anyone is interested in investing time or money in this, I'll be happy to help.

Best,
Sargis
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