Not clear sir.
On Tue, 20 Feb, 2024, 11:38 pm Adrian Roitberg via AMBER, <amber.ambermd.org>
wrote:
> the error is clear, right ?
>
>
> Error: Same pH (5.9) found twice!
>
>
>
>
>
> On 2/20/24 5:16 AM, Dulal Mondal via AMBER wrote:
> > [External Email]
> >
> > Dear Experts,
> > I run the constant pH remd with 10 replicas from pH 5.5 to 6.4 with 0.1
> pH
> > gap. I type the following command
> > *cphstats --fix-remd prod001 ../001/cpout.rep.001 ../002/cpout.rep.001
> > ../003/cpout.rep.001 ../004/cpout.rep.001 ../005/cpout.rep.001
> > ../006/cpout.rep.001 ../007/cpout.rep.001 ../008/cpout.rep.001
> > ../009/cpout.rep.001 ../010/cpout.rep.001*
> > But it show the following error message.
> > Error: Same pH (5.9) found twice!
> > Thanking You
> > --
> > *With regards,*
> > *Dulal Mondal,*
> > *Research Scholar,*
> > *Department of Chemistry,*
> > *IIT Kharagpur, Kharagpur 721302.*
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> --
> Dr. Adrian E. Roitberg
> V.T. and Louise Jackson Professor in Chemistry
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
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Received on Tue Feb 20 2024 - 23:00:02 PST
