On Wed, Dec 24, 2014 at 6:06 AM, Kshatresh Dutta Dubey <kshatresh.gmail.com>
wrote:
> Hi Jason,
>
> I tried several times for QM-MMGBSA method as mentioned in manual as well
> but never got QM/MM GBSA working. Every time it runs and calculates only MM
> energy and never mentions anything for QM. I think this QM/MMGBSA is
> obsolete. I have used following input:
>
> Sample input file for QM/MMGBSA
> &general
> startframe=1000, endframe=1002, interval=2, keep_files=0,
> use_sander=1
> /
> &gb
> igb=5, saltcon=0.100,
> qmcharge_rec=-15, qmcharge_lig=0, qmcharge_com=-15,
> qm_residues=”400,459”,
> qm_theory=”DFTB”
>
>
/
>
> Can you suggest me how to run it? I will be thankful to you.
>
You are missing "ifqnt=1". Without that variable only MM/GBSA is done.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Dec 24 2014 - 08:30:02 PST
