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