I have submitted with 2 replicas, included only script of one. In that
case, this error appeared
On Mon, 28 Mar 2022 at 11:23 PM, Feng Pan <fpan3.ncsu.edu> wrote:
> 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
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
> --
> Feng Pan
> PostDoc
> Florida State University
> Department of Statistics
> Email: fpan3.ncsu.edu; fpan.fsu.edu
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Mon Mar 28 2022 - 11:30:02 PDT
