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
