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ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators
https://ccsb.scripps.edu/autodock
GNU General Public License v2.0
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local search method sw used in autodock gpu is similar to psw for autodock cpu? #264

Open srilekha1993 opened 2 months ago

srilekha1993 commented 2 months ago

As our aim is to compare the energy values of autodock cpu and gpu but autodock gpu is not supported by psw algorithm and autodock cpu is not sw algorithm. So if we use psw algorithm in autodock cpu and sw algorithm in autodock gpu will it be a correct comparison?

diogomart commented 2 months ago

No, the Solis-Wets (SW) in AutoDock-GPU is far superior to SW of AutoDock4. I think the difference is the magnitude of the changes in the coefficients that define the conformation (referred to as genes in genetic algorithms).

diogomart commented 2 months ago

The energies should be very similar for the same pose.