[gmx-users] sc-coul and sc-r-power

[Magnus Lundborg]

Hello,

My simulations crash when using sc-r-power 48, even if I'm running with 
sc-coul = no, couple_lambda0 = vdw-q couple_lambda1 = vdw.

If I'm running couple_lambda0 = vdw and couple_lambda1 = none it works.

The fe config that is causing a crash is:
init_lambda-state = 0
couple-intramol         = no
couple_lambda0 = vdw-q
couple_lambda1 = vdw
sc-r-power               = 48
sc-coul = no
vdw-lambdas =  0.0 0.0 0.0 0.0 0.2 0.4 0.6 0.8 1.0
coul-lambdas = 0.0 0.2 0.5 1.0 1.0 1.0 1.0 1.0 1.0
separate_dhdl_file = yes
sc_sigma = 0.3
sc_power = 1.0
couple_moltype = 2-ethoxyethanol
free_energy = yes
sc_alpha = 0.001


If I change it to:
couple_lambda0 = vdw
couple_lambda1 = none

it works without problem and also if I change it to:
couple_lambda0 = vdw-q
couple_lambda1 = vdw
sc-r-power               = 6


Shouldn't sc-r-power be ignored when using sc-coul = no, couple_lambda0 
= vdw-q and couple_lambda1 = vdw? Or have I misunderstood something?

Regards,

Magnus