Dear all,
I have attempted a metadynamics simulation for the first time with the help
of AMBER manual and tutorials. Though the simulation starts, it shortly
stops with the following error:
** NFE-Error ** : Selection weight overflows, try smaller selection
constant
I have performed an unbiased simulation of 1 microsecond and generated the
rst files from the last few nanoseconds and used those for the
metadynamics. The inputs are attached below. Kindly help with any
suggestions to overcome the error.
abmd.in
Input file for
ABMD
&cntrl
imin = 0, irest = 0, igb = 0,
dielc=1.0,
ntx = 1, ntb = 1,
ntt = 3,
ntp=0
temp0 = 300.0,
tautp = 2.0,
tol = 0.00001, ntc = 2, ntf = 2,
iwrap=1
cut = 9.0, ibelly
= 0, dt = 0.002, gamma_ln=1.0
ntpr = 5000,
ntwr = 5000,
ntwx = 5000,
nstlim = 25000000,
nscm = 100, infe
= 1, ntwprt=19,
ntr = 0, ipol = 0
&end
&abmd
mode='FLOODING'
timescale=1.0
monitor_freq=500
monitor_file = 'abmd_monitor_1.dat'
cv_file ='cv.in'
umbrella_file='
bias_1.nc'
selection_freq =5000
selection_constant=0.00001
selection_epsilon = 0.0
wt_temperature=10000
wt_umbrella_file = '
wt_bias_1.nc'
cv.in
&colvar
cv_type = 'DISTANCE'
cv_ni = 2
cv_i= 94, 776
cv_max= 20.0
resolution = 0.5
/
&colvar
cv_type = 'DISTANCE'
cv_ni = 2
cv_i= 94, 433
cv_max= 20.0
resolution = 0.2
/
Regards,
Sruthi Sudhakar
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Received on Wed Mar 23 2022 - 22:00:02 PDT
