Hi everyone;<div>I am about to minimize a system in 3 steps; </div><div>first, I want my molecule to be minimized, so I used ''define<span class="Apple-tab-span" style="white-space:pre"> </span>= -DPOSRES_WATER " in my *.mdp file., Then after using g_energy command to make potential.xvg, it gave me a nice diagram. Next I wanted to perform minimization with my protein to be constained and then a whole_system_minimization without any constraints. However, the next diagrams are not appropriate; one is linear, and another is increasing, instead of decreasing!</div>
<div>I should mention that they all converged before 1340, 201, 47 steps, respectively, and I set emtol option to be 100 and nsteps = 500000.</div><div>Do you know what is the problem?</div><div><br></div><div>yours sincerely</div>
<div>B.Mehrazma</div>