On Tue, Apr 10, 2012 at 1:04 PM, kirtana S <skirtana4.gmail.com> wrote:
> I use gbsa=1 for LCPO model an change the input file using only Generalized
> Born with igb=1.What value of surften should I specify here(should I keep
> this at default value).
>
A value I've typically seen is 0.0072 (kcal/mol/ang**2), but it doesn't
hurt to do more literature searches.
>
> &cntrl
> imin=5,
> gbsa=1,
> surften=1,
> igb=1,
> ntb=0,
> cut=999,
> /
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1 1.9428E+04 1.7449E+01 1.0258E+02 C18 1636
> BOND = 520.0864 ANGLE = 1565.4763 DIHED =
> 2393.2239
> VDWAALS = -869.2145 EEL = -6041.7483 EGB =
> -7126.1713
> 1-4 VDW = 677.0566 1-4 EEL = 13019.3521 RESTRAINT =
> 0.0000
> ESURF = 15289.9962
> minimization completed, ENE= 0.19428057E+05 RMS= 0.174493E+02
> minimizing coord set # 6
>
> Maximum number of minimization cycles reached.
>
> To calculate non polar contribution to free energy of solvation(SASA) Enp
> = surften*SA ,
> Is the surface area represented as ESURF.According to the Generalized born
> surface area (SA) is proportional
> to the solvation energy of non-polar molecules. Can I obtain the polar
> energy contribution .
>
The polar solvation term is EGB.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Apr 10 2012 - 14:30:06 PDT
