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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></font></div>
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<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 surpringly, the program give the information as follows letting me to select:</span>
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<div><font face="Arial" size="2"><span class="376501111-14052006"></span></font> </div>
<div><font face="Arial" size="2"><span class="376501111-14052006"><font color="#3366ff"> 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</font> </span>
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<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 tried in version 3.2.1 and this program give <span class="197393011-14052006">selections with number</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? If you are right, it means that there is something wrong in installation of Gromacs
3.3.1 in my cluster. 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></span></div></div></div></font></div>