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Dear users ! <br><br>thanks for the reply <br><br>I was able to do that , otherwise we can select the number of the option one by one and enter then after that if we leave a empty line and <br><br>enter it gives all the needed energy terms ! <br><br><br>my intension is not to do like this <br><br>is it possible to give it along the <br><br>g_energy <br><br>like <br><br> g_energy -f em.edr --- ( any options can be given along with this , <br><br>i tried <br>g_energy -f em.edr 11 0 ( it is not working ) <br><br>how it can be done ? <br><br><br> <br><br><div>> Date: Fri, 1 Jul 2011 13:53:59 -0400<br>> From: jalemkul@vt.edu<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] interaction energy<br>> <br>> <br>> <br>> balaji nagarajan wrote:<br>> > <br>> > <br>> > <br>> > Dear Users !<br>> > <br>> > i would like to do this to a set of files !<br>> > so how to print the required values in the text mode or is there any <br>> > flag for this in<br>> <br>> I quoted the help description for how to do this. Is there some problem? For <br>> instance, if you want to write the potential energy to an .xvg file, type:<br>> <br>> 11 0<br>> <br>> and hit Enter. The values will be printed.<br>> <br>> -Justin<br>> <br>> > g_energy ,<br>> > <br>> > thanks in advance<br>> > <br>> > <br>> > > Date: Fri, 1 Jul 2011 13:40:28 -0400<br>> > > From: jalemkul@vt.edu<br>> > > To: gmx-users@gromacs.org<br>> > > Subject: Re: [gmx-users] interaction energy<br>> > ><br>> > ><br>> > ><br>> > > balaji nagarajan wrote:<br>> > > > Dear Users !<br>> > > ><br>> > > > Now i am able to do the protein solvent interaction !<br>> > > ><br>> > > > thanks ! i have understood !<br>> > > ><br>> > > > when i used the energygrps ,<br>> > > > when i used the<br>> > > > g_energy -f em.edr<br>> > > ><br>> > > > this command it prints all terms and asks to make selection as below,<br>> > > ><br>> > > > 1 Bond 2 Angle 3 Proper-Dih. 4<br>> > > > Ryckaert-Bell.<br>> > > > 5 LJ-14 6 Coulomb-14 7 LJ-(SR) 8 LJ-(LR)<br>> > > > 9 Coulomb-(SR) 10 Coul.-recip. 11 Potential 12 Pressure<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 23 Pres-XY 24 Pres-XZ<br>> > > > 25 Pres-YX 26 Pres-YY 27 Pres-YZ 28 Pres-ZX<br>> > > > 29 Pres-ZY 30 Pres-ZZ 31 #Surf*SurfTen 32 Mu-X<br>> > > > 33 Mu-Y 34 Mu-Z<br>> > > > 35 Coul-SR:Protein-Protein 36 LJ-SR:Protein-Protein<br>> > > > 37 LJ-LR:Protein-Protein 38 Coul-14:Protein-Protein<br>> > > > 39 LJ-14:Protein-Protein 40 Coul-SR:Protein-SOL<br>> > > > 41 LJ-SR:Protein-SOL 42 LJ-LR:Protein-SOL<br>> > > > 43 Coul-14:Protein-SOL 44 LJ-14:Protein-SOL<br>> > > > 45 Coul-SR:SOL-SOL 46 LJ-SR:SOL-SOL<br>> > > > 47 LJ-LR:SOL-SOL 48 Coul-14:SOL-SOL<br>> > > > 49 LJ-14:SOL-SOL 50 T-rest<br>> > > ><br>> > > > -------------------------------------------------------<br>> > > ><br>> > > > how one can write this all to a file !<br>> > > ><br>> > ><br>> > > As prompted by g_energy:<br>> > ><br>> > > "Select the terms you want from the following list by<br>> > > selecting either (part of) the name or the number or a combination.<br>> > > End your selection with an empty line or a zero."<br>> > ><br>> > > Writing all terms to the same output file will result in nothing but an<br>> > > incoherent mess. Choose terms wisely based on what you actually need <br>> > to analyze.<br>> > ><br>> > > -Justin<br>> > ><br>> > > --<br>> > > ========================================<br>> > ><br>> > > Justin A. Lemkul<br>> > > Ph.D. Candidate<br>> > > ICTAS Doctoral Scholar<br>> > > MILES-IGERT Trainee<br>> > > Department of Biochemistry<br>> > > Virginia Tech<br>> > > Blacksburg, VA<br>> > > jalemkul[at]vt.edu | (540) 231-9080<br>> > > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin<br>> > ><br>> > > ========================================<br>> > > --<br>> > > gmx-users mailing list gmx-users@gromacs.org<br>> > > http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> > > Please search the archive at <br>> > http://www.gromacs.org/Support/Mailing_Lists/Search before posting!<br>> > > Please don't post (un)subscribe requests to the list. Use the<br>> > > www interface or send it to gmx-users-request@gromacs.org.<br>> > > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists<br>> > <br>> <br>> -- <br>> ========================================<br>> <br>> Justin A. Lemkul<br>> Ph.D. Candidate<br>> ICTAS Doctoral Scholar<br>> MILES-IGERT Trainee<br>> Department of Biochemistry<br>> Virginia Tech<br>> Blacksburg, VA<br>> jalemkul[at]vt.edu | (540) 231-9080<br>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin<br>> <br>> ========================================<br>> -- <br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists<br></div> </div></body>
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