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<DIV><FONT face=Arial size=2><FONT face="Times New Roman">Hi all,<BR><BR>I
already figured out, that one needs to define e.
g.<BR>energygrps =
PROTEIN SOL<BR>in the input .mdp file.<BR>After the mdrun I analyse
the .edr file with g_energy.<BR><BR>Now i have troubles to get the meaning of
all those parts.<BR><BR> 1=
G96Angle 2= Proper Dih. 3= Improper
Dih. 4=
LJ-14<BR> 5= Coulomb-14
6= LJ (SR) 7= Coulomb
(SR) 8= Potential<BR>
9= Kinetic En. 10= Total Energy 11=
Temperature 12=Pressure (bar)<BR>
13= Vir-XX
14= Vir-XY
15= Vir-XZ
16= Vir-YX<BR>
17= Vir-YY
18= Vir-YZ
19= Vir-ZX
20= Vir-ZY<BR>
21= Vir-ZZ 22= Pres-XX
(bar) 23= Pres-XY (bar) 24= Pres-XZ (bar)<BR> 25= Pres-YX
(bar) 26= Pres-YY (bar) 27= Pres-YZ (bar) 28= Pres-ZX
(bar)<BR> 29= Pres-ZY (bar) 30= Pres-ZZ (bar) 31=
#Surf*SurfTen 32=
Mu-X<BR> 33=
Mu-Y 34= Mu-Z
35=Coul-SR:Protein-Protein 36=LJ:Protein-Protein<BR>
37=Coul-14:Protein-Protein 38=LJ-14:Protein-Protein
39=Coul-SR:Protein-SOL 40=LJ:Protein-SOL<BR>
41=Coul-14:Protein-SOL 42=LJ-14:Protein-SOL
43=Coul-SR:Protein-rest 44=LJ:Protein-rest<BR>
45=Coul-14:Protein-rest 46=LJ-14:Protein-rest
47=Coul-SR:SOL-SOL 48= LJ:SOL-SOL<BR>
49=Coul-14:SOL-SOL 50= LJ-14:SOL-SOL 51=Coul-SR:SOL-rest
52= LJ:SOL-rest<BR> 53=Coul-14:SOL-rest
54=LJ-14:SOL-rest 55=Coul-SR:rest-rest 56=
LJ:rest-rest<BR> 57=Coul-14:rest-rest 58=LJ-14:rest-rest
59= T-Protein 60= Lamb-Protein<BR>
61= T-SOL
62= Lamb-SOL
63= T-FE
64= Lamb-FE<BR><BR><BR>which parts do i have
to add to get the total potential energy of the protein, without the
interactions with the
solvent?<BR><BR>maybe<BR>35=Coul-SR:Protein-Protein,<BR>36=LJ:Protein-Protein,<BR>37=Coul-14:Protein-Protein<BR>38=LJ-14:Protein-Protein<BR><BR>How
can I add the bonded terms? what is rest and lamb? (rest maybe
restraint)<BR><BR><BR>Thanks a lot in advance.
Cheers,<BR><BR>Lukas</FONT><BR></FONT></DIV></BODY></HTML>