I agree that an error might be better than changing it away from what the
input says. if it does that, we should make it the default so it's
documented that way.
On Wed, Mar 9, 2016 at 10:56 AM, Ross Walker <ross.rosswalker.co.uk> wrote:
> > Didn't the code use to quit with an error telling you gamma_ln needed to
> be set if you set ntt=3 and didn't change it. Did this change at some point?
>
> >From mdin_ctrl_dat.F90 in pmemd
>
> gamma_ln = 0.d0 !Default is zero but if ntt=3 we set it to 1.0d0
>
> if (gamma_ln .gt. 0.d0 .and. ntt .ne. 3) then
> write(mdout, '(a,a)') error_hdr, 'ntt must be 3 if gamma_ln > 0!'
> inerr = 1
> end if
>
> if ( ntt == 3 .and. ntb == 2) then
> !Require gamma_ln > 0.0d0 for ntt=3 and ntb=2 - strange things happen
> !if you run NPT with NTT=3 and gamma_ln = 0.
> if ( gamma_ln <= 0.0d0 ) then
> write(mdout,'(a,a)') error_hdr, 'gamma_ln must be > 0 for ntt=3 with
> ntb=2.'
> inerr = 1
> end if
> end if
>
> So it requires it for NTP runs and the comment implies it is set to 1.0
> for ntt=3 but never actually is. So close to what you want...
>
>
> > On Mar 9, 2016, at 07:55, Carlos Simmerling <carlos.simmerling.gmail.com>
> wrote:
> >
> > Sorry that wasn't clear - I support changing it.
> > On Mar 9, 2016 9:34 AM, "Carlos Simmerling" <carlos.simmerling.gmail.com
> >
> > wrote:
> >
> >> I would agree, users could I tend to turn it on (ntt) but have it not
> >> really turn on....
> >> On Mar 9, 2016 9:33 AM, "Adrian Roitberg" <roitberg.ufl.edu> wrote:
> >>
> >>> Hi
> >>>
> >>> The default for gamma_ln for langevin thermostat (ntt=3) is =0, which
> >>> basically means constant energy. Obviously, when you use shake and a
> >>> dt=0.002 energy is not really conserved, so there is trouble.
> >>>
> >>> Should we keep it as 0 or change it to something small but useful,
> like 1?
> >>>
> >>> adrian
> >>>
> >>> --
> >>> Dr. Adrian E. Roitberg
> >>> Professor.
> >>> Department of Chemistry
> >>> University of Florida
> >>> roitberg.ufl.edu
> >>> 352-392-6972
> >>>
> >>>
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> >>>
> >>
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Received on Wed Mar 09 2016 - 08:30:03 PST
