[gmx-users] Checking interaction energies - regd
rameshgromacs at gmail.com
Mon Jun 18 14:21:49 CEST 2012
Dear Gromacs users,
I am using buckingham potential in my
simulations for that I have copied charmm27.ff to my working directory,
and have modified it, to know whether it is working properly or not, I
have run one step simulations and checked the energies obtained in
simulations with the energies obtained in the programs that I have written
to calculate these energies,
In this case non-bonded and dihedral energies are matching perfectly,
and am getting a difference of bond stretching energy 1.74 Kj/mol per
bond and a large variation in bending energies i.e 56.4 kj/mol per angle,
for bending i have used function type 1 and included same functional form
i.e 0.5*Ktheta*(theta-theta0)^2 in my program and I have used all the
units according to Gromacs conventions in my programs.
Can anyone please explain the reason for difference.
Thank you in advance.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users