[gmx-users] G_Energy calculation ?'s

[Christoph Freudenberger]

DaJustice1 at aol.com wrote:
> Hello fellows,
> 
> Thank you for replying to my email, but I need some clarification on the 
> calculation of the Coulomb (LR).  Does Coulomb (LR) go by an another 
> name?  The following are the selections that g_energy gives to the user. 
> 
> Select the terms you want from the following list
> End your selection with 0
>    1=         Angle   2=   Proper Dih.   3= Improper Dih.   4=         LJ-14
>    5=    Coulomb-14   6=       LJ (SR)   7=  Coulomb (SR)   8=     Potential
>    9=   Kinetic En.  10=  Total Energy  11=   Temperature  12=Pressure (bar)
>   13=        Vir-XX  14=        Vir-XY  15=        Vir-XZ  16=        Vir-YX
>   17=        Vir-YY  18=        Vir-YZ  19=        Vir-ZX  20=        Vir-ZY
>   21=        Vir-ZZ  22= Pres-XX (bar)  23= Pres-XY (bar)  24= Pres-XZ (bar)
>   25= Pres-YX (bar)  26= Pres-YY (bar)  27= Pres-YZ (bar)  28= Pres-ZX (bar)
>   29= Pres-ZY (bar)  30= Pres-ZZ (bar)  31= #Surf*SurfTen  32=          Mu-X
>   33=          Mu-Y  34=          Mu-Z  35=     T-Protein  36=  Lamb-Protein
>   37=         T-SOL  38=      Lamb-SOL  39=        T-HEME  40=     Lamb-HEME
>   41=          T-OO  42=       Lamb-OO  43=         T-PAR  44=      Lamb-PAR
> 
> I apologize, it is probably missing something, but I need to figure this 
> out.

What coulomb-type do you define in your .mdp?
If it is 'cut-off', there are of course no longrange contributions to the
coulomb energy.

regards
-- 
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785