[gmx-users] RMSD VS. parallel simulation

2008-04-04 Thread DeChang Li
Dear all, I used Gromacs-3.3.1 to simulate a small protein in water. I have used 2 and 16 CPUs to do the simulation respectively. But I got the RMSD of the protein equilibrated to 0.15 nm in the 2 CPUs simulation and 0.20 nm in the 16 CPUs one. Are these differences reasonable? In the 16 CPUs

Re: [gmx-users] RMSD VS. parallel simulation

2008-04-04 Thread Mark Abraham
DeChang Li wrote: Dear all, I used Gromacs-3.3.1 to simulate a small protein in water. I have used 2 and 16 CPUs to do the simulation respectively. But I got the RMSD of the protein equilibrated to 0.15 nm in the 2 CPUs simulation and 0.20 nm in the 16 CPUs one. Are these differences