[gmx-users] About running Production simulation in GPU with twinrange cut-off

vidhya sankar scvsankar_agr at yahoo.com
Sun Aug 11 09:02:29 CEST 2013

Thank you Justin
                            To check Performance in GPU i Need to  run simulation  with same parameters for r coulomb =  rvdw

      rlist        = 0.9        ; short-range neighborlist cutoff (in nm)
rcoulomb    = 1.4        ; short-range electrostatic cutoff (in nm)
rvdw        = 1.4
 But i need to use twin range interaction with rvdw = 1.4; r coulomb = 0.9 in GPU  

May i use different  option -nb or -tunepme   option of mdrun

instead -testverlet 

But in one mail  to me you said that the defaut parameters for  Gromos96 53A6, 

nstlist     = 5
 rlist       = 0.9
 rcoulomb    = 0.9
 rvdw        = 1.4
but if i run on GPU regularly i need to change rcoulomb = 1.4 from 0.9 Will it Affect the result ?
or is it reasonable to change ? 

Thanks in Advance

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