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
