# [gmx-users] Problem with g_energy in Gromacs 3.3!

Hu Zhongqiao zhongqiao_hu at nus.edu.sg
Tue May 16 10:06:42 CEST 2006

```Dear all,
I tried to use g_energy to calculate potential energy in Gromacs 3.3.
But I don't know how to select after something was displayed as follows:

Select the terms you want from the following list
-----------------------------------------------------
G96Bond                 G96Angle                Proper-Dih.
Improper-Dih.           LJ-14                   Coulomb-14
LJ-(SR)                 Coulomb-(SR)            Potential
Kinetic-En.             Total-Energy            Temperature
Pressure-(bar)          Vir-XX                  Vir-XY
Vir-XZ                  Vir-YX                  Vir-YY
Vir-YZ                  Vir-ZX                  Vir-ZY
Vir-ZZ                  Pres-XX-(bar)           Pres-XY-(bar)
Pres-XZ-(bar)           Pres-YX-(bar)           Pres-YY-(bar)
Pres-YZ-(bar)           Pres-ZX-(bar)           Pres-ZY-(bar)
Pres-ZZ-(bar)           #Surf*SurfTen           Mu-X
Mu-Y                    Mu-Z                    Coul-SR:Protein-Protein
LJ-SR:Protein-Protein   Coul-14:Protein-Protein LJ-14:Protein-Protein
Coul-SR:Protein-rest    LJ-SR:Protein-rest      Coul-14:Protein-rest
LJ-14:Protein-rest      Coul-SR:rest-rest       LJ-SR:rest-rest
Coul-14:rest-rest       LJ-14:rest-rest         T-rest

I tried to input "Potential" but failed to get results.

I remember that this program give selections with numbers for different
energy in older version than 3.3, such as
1=      G96Angle   2=   Proper Dih.   3= Improper Dih.   4=
LJ-14
5=    Coulomb-14   6=       LJ (SR)   7=       LJ (LR)   8=  Coulomb
(SR)
9=  Coul. recip.  10=     Potential  11=   Kinetic En.  12=  Total
Energy
13=   Temperature  14=Pressure (bar)  15=        Vir-XX  16=
Vir-XY
17=        Vir-XZ  18=        Vir-YX  19=        Vir-YY  20=
Vir-YZ
21=        Vir-ZX  22=        Vir-ZY  23=        Vir-ZZ  24= Pres-XX
(bar)
25= Pres-XY (bar)  26= Pres-XZ (bar)  27= Pres-YX (bar)  28= Pres-YY
(bar)
29= Pres-YZ (bar)  30= Pres-ZX (bar)  31= Pres-ZY (bar)  32= Pres-ZZ
(bar)
33= #Surf*SurfTen  34=          Mu-X  35=          Mu-Y  36=
Mu-Z
37=      T-System  38=   Lamb-System

In this case, I can input "10 0" to calculate potential energy.

So who has used this program in Gromacs 3.3and give me some guidance?
Thank you very much.

Zhongqiao Hu
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