[gmx-users] MODIFYING GROMACS' bondfree.c
brighteragyemang at gmail.com
Mon May 13 03:17:38 CEST 2013
Please I am a beginner in GROMACS simulation and happens to be doing my
undergraduate final year project on molecular dynamics simulation. I am
working on the use of the martini model in simulation for coarse grain
sugar. I have to modify the bondfree.c file to supply coordinates of the
atoms, mixing parameter, and boltzmann constant as initial values to my
starting method which also process it to find the potential.
I also, amongst the initial values, have to get the values for an euclidian
distance in order to find theta for the calculation as per the algorithm I'm
using.... I am having serious difficulty, can anyone help me please.......
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