On Sat, Dec 19, 2015, Åke Sandgren wrote:
> This does look like a bug.
Sorry for the slow response. I agree that it certainly looks like a bug.
I just haven't had the time to look into a fix yet. If someone else has the
time, that would be great. But I should be able to get to it over the holiday
break.
Thanks to both Min Li and you for pointing this out.
....dac
> On December 2, 2015 04:56:39 Min Li <limin122342.gmail.com> wrote:
>
> > i am a student from China.
> > when i use the pmemd.amoeba program , i come across some problem as follows:
> >
> > In amber14/src/pmemd.amoeba/src/amoeba_vdw.F90, lines 642-643, the two
> > lines are :
> >
> > f = switch * f
> > dfdr = switch * dfdr + f * dswitch_dr
> >
> > while i found in another two subroutines* am_vdw_direct_ene_frc_i()* in
> > amber14/src/pmemd.amoeba/src/amoeba_direct.F90 and *am_vdw_longrange_factor*()
> > in amber14/src/pmemd.amoeba/src/amoeba_vdw.F90, the corresponding content
> > is :
> >
> > dfdr = switch * dfdr + f * dswitch_dr
> > f = switch * f
> >
> > it seems to me that these two lines can not swap sequence , is it so ?
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Received on Sun Dec 20 2015 - 09:00:03 PST
