[gmx-users] Smooth decay of interaction
Kenji Mochizuki
kmochi at ims.ac.jp
Mon Feb 18 11:29:03 CET 2013
Dear gmx users
I would like to smoothly decrease the strength of the interaction of coulomb & vdw to zero, without Ewald.
According to the tutorial, I made .mdp file by myself.
MD calculation could run actually, but I am a little anxious..
Could you please tell me the following file looks correct or not ?
;--- mdp file ---
coulombtype = reaction-field-zero
rcoulomb-switch = 0.0
rcoulomb = 0.9
epsilon-rf = 0
rlist = 1.20
vdw-type = shift
rvdw-switch = 0.8
rvdw = 0.9
;--------------------------
Best regards
Kenji
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