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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Received on Sat Jul 12 2025 - 08:00:02 PDT
