[gmx-users] G_Energy calculation ?'s
DaJustice1 at aol.com
DaJustice1 at aol.com
Tue Apr 15 17:38:00 CEST 2003
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.
Thank you for the replying,
David
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