From Harlem

ElMod is a wrap of PNPS, which mimic behavior of ElectrostMod. It is possible to use it automatically instead ElectrostMod in all subroutines which call ElectrostMod from HaMolSet using GetElectrostMod method. To do so you need to execute the following python commands:

pmset=GetCurMolSet()
pmset.ElectroMod=COMP_MOD_EL

Now you can ran your electrostatic calculation like usually but ElMod will be used instead of ElectrostMod.

To switch back you need to run:

pmset=GetCurMolSet()
pmset.ElectroMod=COMP_MOD_ELECTROST

Contents 1 Tests 1.1 System 1.2 LPB 1.3 NPB

[edit] Tests

[edit] System

1I1B.HLM
GridSize 121
PerFile 40
GridScale 0.9678029
EpsIn 4
EpsOut 81
Solvent Probe Radius 1.4
Ion Exclusion Radius 2.0
Ion Strength 0.0/0.1/1.0

[edit] LPB

Solver	E,I=0.0	E,I=0.1	dE,I=0.1	E,I=1.0	dE,I=1.0
DELPHI	10375.494141	10372.915039	-2.58	10368.162109	-7.33
PNPS	10450.197052	10447.567566	-2.63	10442.614294	-7.58

[edit] NPB

Solver	E,I=0.0	E,I=0.1	dE,I=0.1	E,I=1.0	dE,I=1.0
DELPHI	10375.494141	10372.543945	-2.95	10367.853516	-7.64
PNPS	10450.197052	10447.150655	-3.05	10442.257219	-7.94