Dear Users !
I have took a penta peptide and did topology generation ,
I have solvated it with water box ,
now i did a minimization with zero step , to know the energy of the initial
molecule ,
i used g_energy for the out put ,
like
$ g_energy -f em.edr
it gives as follows , i have to type number to get energy !
--------------------------------------------------------------------
but it lists 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.
-------------------------------------------------------------------
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 T-rest
----------------------------
Is there any way to get the energy of the protein and the energy of protein and
water alone
I dont need water water interactions !
how to do this !
thanks in advance
--
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