[gmx-users] gromacs bond energy calculate
addiw7 at googlemail.com
Thu May 25 10:39:49 CEST 2017
I don't know if you can do that with one of Gromacs tools, but you can
easily extract your bond length/angle values
as a function of time with gmx distance and gmx angle, respectively.
Then, knowing the formula for bond and angle energies as well as parameters
(force constants and reference values)
you can write your own script that calculates the energy.
2017-05-25 9:57 GMT+02:00 王珍 <348363213 at qq.com>:
> Hi all,
> Recently i want to cauculate the bond energy and angle energy for my
> RNA system, and the RNA was simulated by gromacs about 100 ns, could I use
> the command of gromacs to calculate the bond energy and angle energy for
> the RNA residues in my all-atom molecular dynamics simulation? Thank you
> very much!
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