ROSIE

Dear all,

I have been recently testing pH_protocol to calculate the pKa of one of my proteins. In the original paper, the authors include the weights function to be used with the protocol:

fa_atr 0.8

fa_rep 0.44

fa_sol 0.65

fa_intra_rep 0.004

fa_dun 0.56

hbond_lr_bb 1.17

hbond_sr_bb 1.17

hbond_bb_sc 1.17

hbond_sc 1.1

hack_elec 1.0

e_pH 1.0

ref 1.0 

Dear all,

I submitted six jobs to Rosie (28069 through 28074) under the username dstork. They failed quickly with no error messages beyond "Failed * Tech support has been notified of this error" anywhere that I can see. After waiting a few weeks the issue hasn't been resolved. What can I do to get this job to work?

Thanks,

-Devon

Hello,

My attempts at ligand docking on Rosie (e.g. job 26146)  keep failing after less than 15min. I am getting no input error. The json logs return the error:

  "log": "\nCould not find essential file trigger-00001.ligand_docking_protocol/score.sf in DB!\n", 

I used Frog2 to generate my ligand sdf file and Chimera to estimate the starting x,y,z coordinates.

Any hints at what I might be doing wrong?

thanks,

Isabelle

Dear Professor Bryan Der,

Thank you very much for your great server. I've come across two essential questions using your techniques and I really need your help so I can continue working on my PhD thesis.

I've used both supercharge methods: