To whom may be concerned,<br> I am just doing an energy minimization on a polymer chain ---PVA, which contains 50 repeat units. I am puzzled about how to choose an appropriate emtol. It's said to be a maximum force in the system. But how to make sure that the emtol I choose is big or small enough that my system will finally well equilibrium? After I finished the energy minimization, when the maximum force is actually under the emmtol, I compare the potential to a previou energy minimization work using some other software like Material Studio, It is the finally potential that surprise me a lot. The potential I get using gromacs is still positive and with a magnitude of e~03 whist using Material Studio it is negative and with the same magnitude.Why so? Is there any reference I can refer to? <br>
Thanks in advanced.<br> celeste<br> 2010-04-14<br>
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