[gmx-developers] calculating LJ (SR)

[Ranjit Sudhakar Ranbhor]

Hi,

I am calculating LJ potential (SR ie 1-5 and onwards) in one small
program. While doing so I am using C6 and C12 parameters given under [
nonbond_params ] in file ffG43a1nb.itp. I think under nonbond_params all
combinations are not present. I am getting less energy (85% of Gromacs)
than Gromacs calculated energy. Is there any rule for combination or I can
simply make all combinations for C6 and C12?

Regards,

Ranjit Ranbhor
Research Scholar
Indian Institute of Technology-Bombay
Biotechnology Group
School of Biosciences and Bioengineering
Powai, Mumbai 400076
India
Tel.:+91-22-25764780
Web: http://www.btc.iitb.ac.in/~ranjit