[gmx-developers] inner loop and lennard-jones

Daniele Bemporad DANIELE at biop.ox.ac.uk
Wed Apr 30 19:37:26 CEST 2003

Hi all.
I need to hack the gromacs code and modify the lennard-jones potential. I 
have added print statements in each inner loop to see which of them was 
involved in my simulation and to check the value of relevant variables. 
In particular, it has turned out that the inner loop involved is the 
inl3300. However, only the 1-4 interactions are printed out and there is 
no way to find where and when the other non-bonded interactions are 
calculated. Can anybody be of any help?
Thanks a lot
Daniele Bemporad

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