Hello All,
I can confirm that the OPC water model doesnt work wtih QUICK or any other
interface (tried MRCC and ORCA). I tried the TIP3P water model and as of
now my calculations are running both using ORCA and QUICK as external
methods.
Best,
Sai
On Tue, Nov 9, 2021 at 1:14 PM Sai Kumar Ramadugu <sramadugu.gmail.com>
wrote:
> 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 Thu Nov 11 2021 - 15:00:02 PST
