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 I think this QM/MMGBSA is
obsolete.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.
Regards
Kshatresh
On Wed, Dec 24, 2014 at 8:06 AM, <chemjxn.126.com> wrote:
> I only revised the qm_theory section. The new script is following:
> Sample input file for QM/MMGBSA
> &general
> startframe=1, endframe=2, interval=2,
> ifqnt=1, qmcharge=0,
> qm_residues=”3,62,65,90,92,94,104,117,119,128,138,140,195-198,204,206,259”,
> qm_theory=”PM3”,
> /
> &gb
> igb=5, saltcon=0.100,
> /
>
>
> Catherine
>
>
>
> On 2014-12-24 13:26 , Jason Swails Wrote:
>
> On Tue, Dec 23, 2014 at 11:12 PM, <chemjxn.126.com> wrote:
>
> > I rewrite the inputfile using "PM3". But it also has the same error.
> >
>
> Did you move the variables to the &gb section??
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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--
With best regards
************************************************************************************************
Kshatresh Dutta Dubey
Post Doctoral Researcher,
Lise Meitner Center for Computational Quantum Chemistry
Hebrew University of Jerusalem Israel
Jerusalem, Israel
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Received on Wed Dec 24 2014 - 03:30:02 PST
