Hi, I want to calculate the energy of a peptide. No minimization, or md, just the energy at 0 K. I use this input:
integrator = steep nsteps = 0 nstenergy = 1 nstlist = 0 ns_type = simple pbc = no rlist = 0 rcoulomb = 0 rvdw = 0 I get: Potential Energy = -1.1744482e+02 Changing steep to cg changes the potential energy even though nsteps=0: Potential Energy = -1.2410449e+02 The corresponding energy from AMBER10 is : -1.20172848e+02 (conversion factor 4.184). Any ideas why these are so different? Many thanks, Vlad
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