[gmx-users] GPU for free energy calculation?

Albert mailmd2011 at gmail.com
Sat May 10 17:46:44 CEST 2014


I am going to calculate relative binding energy of ligands. I am just 
wondering can we use GPU for this task? I remembered that it is highly 
recommended to use double precision for free energy calculation 
considering accuracy, but current GPU version seems doesn't support 
double precision well.

thanks a lot


More information about the gromacs.org_gmx-users mailing list