This does look like a bug.
David?
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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 Sat Dec 19 2015 - 05:30:03 PST
