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
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