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
========================================
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