Hi, Sruthi Sudhakar
For selection algorithm you need multiple replicas to perform a valid run,
please use multiple walkers(replicas) ABMD to run.
Best
Feng
On Mon, Mar 28, 2022 at 8:30 AM Sruthi Sudhakar <
sruthisudhakarraji.gmail.com> wrote:
> 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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>
--
Feng Pan
PostDoc
Florida State University
Department of Statistics
Email: fpan3.ncsu.edu; fpan.fsu.edu
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Received on Mon Mar 28 2022 - 11:00:03 PDT
