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 Mon Mar 28 2022 - 06:00:04 PDT
