[gmx-users] Re: Have your ever got a real NVE simulation (good energy conservation) in gromacs?

[cyberjhon]

Hi Guys

Thanks for your reply

1.  Ok guys I will use the following

Double precision gromacs

dt=1fs
pbc                      = xyz

nstlist                  = 5
rlist                    = 1.7
rlist_long               = 2.0

coulombtype              = PME-Switch
rcoulomb_switch       = 1.2
rcoulomb                    = 1.4

fourierspacing           = 0.12
pme_order                = 6
ewald_rtol               = 1e-5
ewald_geometry           = 3d
epsilon_surface          = 0
optimize_fft             = yes

vdw-type                     = Shift
rvdw-switch                = 0
rvdw                            = 1.7

tcoupl                   = no
pcoupl                   = no

constraints              = h-bonds 
constraint-algorithm     = Lincs
lincs-order              = 4
lincs-warnangle          = 30

2. Any other suggestion ??

Thanks

John Michael 





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