Dear Justin, Thanks for the response.
This is my input file (em.mdp) which contains parameters for doing energy minimisation. cpp = /lib/cpp define = -DPOSRES -DFLEX_ constraints = none morse = no integrator = steep nsteps = 2000 ; Energy minimizing emtol = 100 emstep = 0.00001 nstcomm = 1 ns_type = grid rlist = 1.0 rcoulomb = 1.0 rvdw = 1.0 Tcoupl = no Pcoupl = no MY BOX DIMENSION, 20.1* 20.1* 20.1 ANGSTROM. THIS IS THE THREAD WHERE I COLLECTED THE .mdp FILE FOR ENERGY MINIMISATION. http://www.gromacs.org/component/option,com_wrapper/Itemid,84/ regards Jestin
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