Lili-Cao
Lili-Cao
thanks for your prompt reply! Aha, that's the reason. Due to the way I integrated Gnina and the way of logging results, I can't see the output info generated while...
: ( Em... OK, seems I have to set it explicitly then. Thank you!
Let's say if I run gnina with exhaustiveness = 8 and poses = 8, but with 4 different seeds, and take the best prediction. and run exhaustiveness =64 and poses...
So, if I do 8 random seed, 8*8=64, and hope the 64 random search are exactly the same as the random search for exhaustiveness = 64, then the result should...
The reason I am interested in this is that, I have tried different options for exhaustiveness and poses. And I found exhaustiveness = 8 and poses = 16 have better...
Hi, I got this error. It was HXT from maestro but I don't know which atom type it should be in openff. raise ValueError( ValueError: I don't know this Ion...
Hi, It is a terminal histidine, I used maestro for protein preparation and trying to use openfe for fep calculations. I think the maestro has decided the -COH group as...
Hi Thanks! I see the difference in the command line now : ) How does the Gnina treat water molecule then, as well as ions in the protein? Which forcefield...
cool. Thanks!
Thank you for the prompt answer! From the paper I see a grid based empirical scoring function is used in the pose generation step (MC) and an equational based function...