[AMBER] optimization of QM zone in QM/MM-GBSA calculations.

From: mish <smncbr.gmail.com>
Date: Thu, 24 May 2018 12:40:19 +0530

Hi,

I tried to look into the manual but there doesn't seem to be any
explanation bout it.

While doing QM/MM-GBSA in MM_PBSA.py, is the QM zone for each snapshot
optimized before energy calculation or it just computes single-point energy?

&general

    startframe=1, endframe=5000, interval=500,

    strip_mask=:WAT

    verbose=2, keep_files=0,

    receptor_mask=:1-200, ligand_mask=:201,

/

&gb

    ifqnt=1, qm_residues="17, 28, 76, 81, 61, 39, 40, 201"

    qm_theory="SCC-DFTB", qmcharge_rec=0, qmcharge_lig=0, qmcharge_com=0,

    igb=8, saltcon=0.150,

    surften=0.0072, surfoff=0.0000,

    molsurf=0, probe=1.4, msoffset=0

/


Thanks,
Mish
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Received on Thu May 24 2018 - 00:30:03 PDT
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