[AMBER] bug or not bug ????

From: Min Li <limin122342.gmail.com>
Date: Wed, 2 Dec 2015 11:54:38 +0800

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 Tue Dec 01 2015 - 20:00:03 PST
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