Hi For sake of publication we need some info, what is the number of minimization steps and other details if present about this line simulation.minimizeEnergy() I got this line by using openmm-setup, as a part for MD simulation # System Configuration nonbondedMethod = CutoffNonPeriodic nonbondedCutof...

Thanks

Thanks for the effort

Hi
I wonder if there is a way to do Alanine scaning with openmm as it make a lot of sense here with the very fast openmm, like 10ns MD with each mutation for 200 aa long polypeptide.
Thanks
Omar

thanks for the effort, dose this version will compile against cuda 10.2?

done that

Hi I hope that this forum is the right place for my question. i am trying to use yank for binding affinity calculation. my openmm 7.4 work well, but when i installed yank using conda as instruction says , yank did not work when i test it and give the following error, it seems that only python 3.6 is...

Thanks

Hi
I would like to estimate the binding affinity of protein-ligand interaction. Can you please tell me how to run metadynamics of the complex. after i do the metadynamics , is there any function to calculate the free energy or i should do manual calculations.
Thanks

after i update openmm to version 7.4 i get these annoying warning that variables declared but never referenced. i thought i may need to clean install to get ride of these so i reinstalled windows and did clean install to anaconda ,VC 2017, cuda 10.1 and then openmm but still get the same thing whene...