[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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