[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


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