[AMBER] Unable to correctly identify element EPW

From: Sai Kumar Ramadugu <sramadugu.gmail.com>
Date: Tue, 9 Nov 2021 13:14:22 -0600

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:

   imin=0, irest=1, ntx=5, ifqnt = 1,
   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,
   qmmask = ':480',
   qm_theory = 'quick',
   qmmm_int = 1,
   qm_ewald = 0,
   calc = 'B3LYP',
   basis = 'cc-pVDZ',

Any suggestions would be great for me to get started.

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Received on Tue Nov 09 2021 - 11:30:02 PST
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