Hello Amber Users,
I am trying to simulate the cyt p450 with heme (used MCPB method for S-Fe
bond) and a flavone in the active site of the system. The MCPB tutorial
uses OPW water model. So far I was able to successfully minimize the model
and run a NPT simulation without any QM part. The moment I add QM part with
either QUICK or an external package such as ORCA, the program quits
immediately killing the job and the following error shows up:
Unable to correctly identify element EPW
Note: element guessing does not work with Hydrogen
Mass Repartitioning if ATOMIC_NUMBER is not
present in the topology file
My input file for QMMM MD:
&cntrl
imin=0, irest=1, ntx=5, ifqnt = 1,
nstlim=20,
dt=0.002, ntt=3, tempi=300,
temp0=300, gamma_ln=1.0, ig=-1,
ntp=1, ntc=2, ntf=2, cut=9,
ntb=2, iwrap=1, ioutfm=1,
/
&qmmm
qmmask = ':480',
qm_theory = 'quick',
qmmm_int = 1,
qm_ewald = 0,
/
&quick
calc = 'B3LYP',
basis = 'cc-pVDZ',
/
Any suggestions would be great for me to get started.
Best,
Sai
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Received on Tue Nov 09 2021 - 11:30:02 PST
