Hi, Dulal Mondal
What is your collective variable? can you show your cv.dat file
On Sat, Jul 12, 2025 at 10:22 AM Dulal Mondal via AMBER <amber.ambermd.org>
wrote:
> Dear Experts,
>
> My input file for abmd is like below:
>
> infe=1,
> /
>
> &abmd
> mode = 'FLOODING'
> timescale = 10
> umbrella_file = 'umbrella1.nc'
> monitor_file = 'abmd1.dat'
> monitor_freq = 10
> cv_file = 'cv.dat'
> /
> *But in the abmd.dat file or in the mdout file bais value is zero. *
>
>
> 1-4 NB = 916.1329 1-4 EEL = 13018.3691 VDWAALS =
> 31294.6763
> EELEC = -250037.8763 EHBOND = 0.0000 RESTRAINT =
> 0.0000
>
> ------------------------------------------------------------------------------
>
> NFE restraints: SMD : 0.000 PMD : 0.000 * ABMD :
> 0.000*
> BBMD : 0.000 STSM : 0.000
>
> ===============================================================================
>
> NSTEP = 9985000 TIME(PS) = 9985.000 TEMP(K) = 301.26 PRESS =
> 0.0
> Etot = -120118.0596 EKtot = 47654.7578 EPtot =
> -167772.8174
>
> What wrongs occur in the simulation?
> --
> *With regards,*
> *Dulal Mondal,*
> *Research Scholar,*
> *Department of Chemistry,*
> *IIT Kharagpur, Kharagpur 721302.*
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--
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Senior Research Scientist
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Received on Sat Jul 12 2025 - 22:30:01 PDT
