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