Sir,
I did a 10 ns REMD simulation for a peptide, 8 replicas using amber
force field.Then extracted pdb file from the trajectory and clustered using
g_cluster. The I viewed the average structure of the cluster in pymol .But
here the atoms are merged togather.why it happends?Is there any problem
with my force field? My md.mdp file as follows.
RESHELIX ; -DFLEXIBLE -DPOSRES
constraints = none
integrator = md
dt = 0.001 ; ps
nsteps = 10000000 ; 10000 ps = 10 ns
nstcomm = 10
nstcalcenergy = 10
nstxout = 500 ; frequency to write coordinates to output
trajectory
nstvout = 0 ; frequency to write velocities to output
trajectory; the last velocities are always written
nstfout = 0 ; frequency to write forces to output
trajectory
nstlog = 1000 ; frequency to write energies to log
file
nstenergy = 1000 ; frequency to write energies to edr file
vdwtype = cut-off
coulombtype = cut-off
pbc = no
nstlist = 0
ns_type = simple
rlist = 0 ; this means all-vs-all (no cut-off), which
gets expensive for bigger systems
rcoulomb = 0
rvdw = 0
comm-mode = angular
comm-grps = system
optimize_fft = yes
; V-rescale temperature coupling is on
Tcoupl = v-rescale
tau_t = 0.1
tc_grps = system
ref_t = 376.32
; Pressure coupling is off
Pcoupl = no
; Generate velocites is on
gen_vel = yes
gen_temp = 270
gen_seed = -1
;
; Implicit solvent
;
implicit_solvent = GBSA
gb_algorithm = Still ; HCT ; OBC
nstgbradii = 1
rgbradii = 0 ; [nm] Cut-off for the calculation of the
Born radii. Currently must be equal to rlist
gb_epsilon_solvent = 80 ; Dielectric constant for the implicit
solvent
; gb_saltconc = 0 ; Salt concentration for implicit
solvent models, currently not used
sa_algorithm = Ace-approximation
sa_surface_tension = -1
--
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