[gmx-users] microcanonical

[karamyog singh]

I almost removed everything. I am generating initial velocity at 0.01 K so
the system should freeze. Its a dilute gas. But somehow I am getting very
large velocites i.e. very large KE of the whole system.

here is my .mdp file.
---------------------------------------
integrator               = md
tinit                    = 0
dt                       = 0.001
nsteps                   = 500000
init_step                = 0
comm-mode                = Linear
nstcomm                  = 1
comm-grps                =
niter                    = 20
fcstep                   = 0
nstxout                  = 0
nstvout                  = 0
nstfout                  = 0
nstcheckpoint            = 1000
nstlog                   = 50
nstenergy                = 50
nstxtcout                = 50
xtc-precision            = 1000
nstlist                  = 5
ns_type                  = grid
pbc                      = xyz
rlist                    = 4.50
domain-decomposition     = no

coulombtype              = Cut-off
rcoulomb-switch          = 0
rcoulomb                 = 4.50
epsilon-r                = 1
vdw-type                 = Cut-off
rvdw-switch              = 0
rvdw                     = 4.50
DispCorr                 = no ;EnerPres
table-extension          = 1
fourierspacing           = 0.12
fourier_nx               = 0
fourier_ny               = 0
fourier_nz               = 0

gb_algorithm             = Still
nstgbradii               = 4.50
rgbradii                 = 2
gb_saltconc              = 0
implicit_solvent         = No

Tcoupl                   = no ;berendsen
Pcoupl                   = no ;berendsen

annealing                = no

gen_vel                  = yes
gen_temp                 = 0.01
gen_seed                 = 1993

constraints              = all-bonds
constraint-algorithm     = Lincs
unconstrained-start      = yes
Shake-SOR                = no
shake-tol                = 1e-04
lincs-order              = 4
lincs-iter               = 2
morse                    = no

disre                    = No
disre-weighting          = Conservative
disre-mixed              = no
disre-fc                 = 1000
disre-tau                = 0
nstdisreout              = 100
orire                    = no
orire-fc                 = 0
orire-tau                = 0
orire-fitgrp             =
nstorireout              = 100
dihre                    = No
dihre-fc                 = 1000
dihre-tau                = 0
nstdihreout              = 100

free-energy              = no
init-lambda              = 0
delta-lambda             = 0
sc-alpha                 = 0
sc-sigma                 = 0.3

cos-acceleration         = 0
----------------------------------------
can you suggest some changes? what fault/error can you see?
-
karamyog.
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