Dear Gromacs users,<br> <br> 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,<br>
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.<br>
Can anyone please explain the reason for difference.<br><br>Thank you in advance.<br><br><br>Regards,<br>Ramesh. <br>