[gmx-users] PME

kiana moghaddam ki_moghaddam at yahoo.com
Mon Sep 8 21:26:32 CEST 2014

Dear GMX Users

I have a question about PME loading When executing mdrun. 
All my MD simulations (DNA-ligand interaction in triclinic box) are computed on in-house Linux 64-bit Intel Core-i7. 
According to gromacs tutorial in Justin web site (http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/08_MD.html), "For a cubic box, the optimal setup will have a PME load of 0.25 and for a dodecahedral box, the optimal PME load is 0.33". 
Is this result should be obtained with my computer (with np=8)? or these PME load will be obtained only with np>8?

Best Regards

More information about the gromacs.org_gmx-users mailing list