Hi Jason,
Is it mandatory also for GB calculations if I have already commented PB
sections?
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
> _______________________________________________
> AMBER mailing list
> 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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 06 2013 - 13:30:03 PDT
