On Wed, Apr 19, 2023, Abdullah Bin Faheem via AMBER wrote:
>
>Run NVT simulation at 298 K
>&cntrl
> imin = 0, ntx = 1, irest = 0,
> ntpr = 500, ntave = 5000,
> ntwr = 500,
> ntwx = 100, ntwe = 0,
> ntf = 2, ntc = 2, ntb = 1,
> cut = 12.0, nsnb = 10,
> nstlim = 1000000, dt = 0.001,
> tempi = 298, temp0 = 298.0,
> ntt = 3, tautp = 1.0,
> ig=-1, ifqnt=1, nmropt = 1,
>/
>&wt type='DUMPFREQ', istep1=100
>/
>&wt type='END'
>/
>&qmmm
> qmmask = ':2967',
> qmcharge = -1,
> qm_theory = 'DFTB3',
> qmshake = 0, diag_routine = 0,
> qm_ewald = 1, qm_pme = 1,
> printcharges = 1, printdipole = 1, verbosity = 0
>/
>DISANG=dist.RST
The order of the input blocks is given in Section 21.5 of the Reference
Manual. You need to put the &qmmm namelist right after the &cntrl one,
followed the by "varying conditions" (&wt sections), followed by the DISANG
card.
If you still have trouble, be sure to provide your modified input file.
....dac
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Received on Wed Apr 19 2023 - 17:30:02 PDT
