Dear gmx-users:
I got the waterbox simulation.It contains 895 water molecules.the used
force-field is amber03.
with the same topol.tpr file,
Simulation on CPU ,the 0-step potential Energy = -20846.187500 KJ/mol,
Simulation on GPU ,the 0-step potential Energy = -24478.279297 KJ/mol.
why these are so different?
The input mdp file is:
constraints = all-bonds integrator = md-vv dt = 0.002 ; ps ! nsteps = 0 nstlist
= 10 ns_type = grid rlist = 1.0 coulombtype = Reaction-Field-zero vdwtype =
shift rcoulomb = 0.9 rvdw = 0.9 pbc = xyz epsilon_rf = 0 comm_mode = linear
nstxout = 0 nstfout = 0 nstvout = 0 nstxtcout = 0 nstlog = 1 nstcalcenergy = -1
nstenergy = 1 energygrps = SOL tcoupl = berendsen tc-grps = system tau-t = 0.1
ref-t = 300
Yours sincerely,
Wenhui
--
Wen-Hui Zhao
Hefei National Laboratory for Physical Sciences at the Microscale,
University of Science and Technology of China,
Hefei, Anhui 230026, China
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
