Could you send your input files (mdin inpcrd prmtop groups cv.in) to my
email fpan3.ncsu.edu,
I can do a test run
Feng
On Mon, Mar 28, 2022 at 2:09 PM Sruthi Sudhakar <
sruthisudhakarraji.gmail.com> wrote:
> 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
> >
> _______________________________________________
> 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
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Received on Mon Mar 28 2022 - 12:00:03 PDT
