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<DIV dir=ltr align=left><FONT face=Arial size=2><FONT face=Arial size=2><SPAN
class=376501111-14052006>Dear all,</SPAN></FONT></DIV>
<DIV>
<DIV>
<DIV><FONT face=Arial size=2><SPAN class=376501111-14052006>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:</SPAN></FONT></DIV>
<DIV><FONT face=Arial size=2><SPAN
class=376501111-14052006></SPAN></FONT> </DIV>
<DIV><FONT face=Arial size=2><SPAN class=376501111-14052006> Select the
terms you want from the following
list<BR>-----------------------------------------------------<BR>G96Bond
G96Angle
Proper-Dih.
<BR>Improper-Dih.
LJ-14
Coulomb-14
<BR>LJ-(SR)
Coulomb-(SR)
Potential
<BR>Kinetic-En.
Total-Energy
Temperature
<BR>Pressure-(bar)
Vir-XX
Vir-XY
<BR>Vir-XZ
Vir-YX
Vir-YY
<BR>Vir-YZ
Vir-ZX
Vir-ZY
<BR>Vir-ZZ
Pres-XX-(bar)
Pres-XY-(bar)
<BR>Pres-XZ-(bar)
Pres-YX-(bar)
Pres-YY-(bar)
<BR>Pres-YZ-(bar)
Pres-ZX-(bar)
Pres-ZY-(bar)
<BR>Pres-ZZ-(bar)
#Surf*SurfTen
Mu-X
<BR>Mu-Y
Mu-Z
Coul-SR:Protein-Protein <BR>LJ-SR:Protein-Protein
Coul-14:Protein-Protein LJ-14:Protein-Protein
<BR>Coul-SR:Protein-rest
LJ-SR:Protein-rest
Coul-14:Protein-rest
<BR>LJ-14:Protein-rest
Coul-SR:rest-rest
LJ-SR:rest-rest
<BR>Coul-14:rest-rest
LJ-14:rest-rest T-rest
</SPAN></FONT></DIV>
<DIV><FONT face=Arial size=2><SPAN
class=376501111-14052006></SPAN></FONT> </DIV>
<DIV><FONT face=Arial size=2><SPAN class=376501111-14052006>I tried to input
"Potential" but failed to get results.</SPAN></FONT></DIV>
<DIV><FONT face=Arial size=2><SPAN
class=376501111-14052006></SPAN></FONT> </DIV>
<DIV><FONT face=Arial size=2><SPAN class=376501111-14052006>I remember that this
program give <SPAN class=197393011-14052006>selections with
numbers</SPAN> for different energy<SPAN class=197393011-14052006> in older
version than 3.3</SPAN>, such as </SPAN></FONT></DIV>
<DIV><FONT face=Arial size=2><SPAN class=376501111-14052006>
1= G96Angle 2= Proper
Dih. 3= Improper Dih.
4= LJ-14<BR>
5= Coulomb-14
6= LJ (SR)
7= LJ (LR) 8= Coulomb
(SR)<BR> 9= Coul. recip. 10=
Potential 11= Kinetic En. 12= Total
Energy<BR> 13= Temperature 14=Pressure (bar)
15= Vir-XX
16= Vir-XY<BR>
17= Vir-XZ
18= Vir-YX
19= Vir-YY
20= Vir-YZ<BR>
21= Vir-ZX
22= Vir-ZY
23= Vir-ZZ 24= Pres-XX
(bar)<BR> 25= Pres-XY (bar) 26= Pres-XZ (bar) 27= Pres-YX
(bar) 28= Pres-YY (bar)<BR> 29= Pres-YZ (bar) 30= Pres-ZX
(bar) 31= Pres-ZY (bar) 32= Pres-ZZ (bar)<BR> 33=
#Surf*SurfTen 34=
Mu-X 35= Mu-Y
36= Mu-Z<BR>
37= T-System 38=
Lamb-System<BR></SPAN></FONT></DIV>
<DIV><FONT face=Arial size=2><SPAN class=376501111-14052006>In this case, I can
input "10 0" to calculate potential energy.</SPAN></FONT></DIV>
<DIV><FONT face=Arial size=2><SPAN
class=376501111-14052006></SPAN></FONT> </DIV>
<DIV><FONT face=Arial size=2><SPAN
class=376501111-14052006></SPAN></FONT> </DIV>
<DIV><FONT face=Arial size=2><SPAN class=376501111-14052006>So who has used this
program <SPAN class=197393011-14052006>in Gromacs 3.3</SPAN>and give me
some guidance? Thank you very much.</SPAN></FONT></DIV>
<DIV><FONT face=Arial size=2><SPAN
class=376501111-14052006></SPAN></FONT> </DIV>
<DIV><SPAN class=376501111-14052006><FONT face=Arial size=2>Zhongqiao
Hu</FONT></DIV></SPAN></DIV></FONT></DIV></FONT></DIV></BODY></HTML>