On Mon, May 6, 2013 at 4:01 PM, Kshatresh Dutta Dubey
<kshatresh.gmail.com>wrote:
> Hi Jason,
>
> Is it mandatory also for GB calculations if I have already commented PB
> sections?
>
No, those variables control the non-bonded solvation term for PB only.
>
> Regards
> Kshatresh
>
>
> On Tue, May 7, 2013 at 1:22 AM, Jason Swails <jason.swails.gmail.com>
> wrote:
>
> > On Mon, May 6, 2013 at 3:09 PM, Kshatresh Dutta Dubey
> > <kshatresh.gmail.com>wrote:
> >
> > > Dear Jason,
> > >
> > > Thanks for your response. I used following input. I have commented for
> pb
> > > section just to test.
> > > Sample input file for GB and PB calculation
> > > &general
> > > startframe=310, endframe=410, interval=5,
> > > verbose=2, keep_files=0,
> > > entropy=1,
> > > /
> > > &gb
> > > igb=5, saltcon=0.150,
> > > /
> > > #&pb
> > > istrng=0.15, fillratio=4.0
> > >
> > > Most interesting fact is that same topology and mdcrd files are running
> > > well for GB section on my laptop, having same OS, but giving PB bomb
> for
> > > pb_aaradi.....for PB calculations.
> > >
> >
> > This has been discussed several times on the list before. Try setting
> > inp=1 and radiopt=0 in the &pb section.
> >
> > Good luck,
> > Jason
> >
> > --
> > Jason M. Swails
> > Quantum Theory Project,
> > University of Florida
> > Ph.D. Candidate
> > 352-392-4032
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> With best regards
>
> *******************************************************************************************************************
> Kshatresh Dutta Dubey, PhD
> Post Doctoral Fellow
> Indian Institute of Technology Kanpur
> Kanpur, India
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon May 06 2013 - 13:30:03 PDT
