<div>Hi all,</div>
<div> I'm trying to use gromacs 4.0 to carried out some calculations with test particle insertion algorithm. </div>
<div> Here are my operations:</div>
<div> 0. Carried out a common NPT simulation with N molecules, I got the .trr file;</div>
<div> 1. prepare .top and .gro with N+1 molecules (including the test particle);<br> 2. use grompp to get the .tpr for mdrun;<br> 3. mdrun -rerun .trr.</div>
<div> In this way, I finally got two files tpi.xvg and tpidist.xvg. The procedure seems fine, isn't it?</div>
<div> Nevertheless, I have some problems here:</div>
<div> 1. when I was trying to use pme (or EWALD) for the electrostatics, the grompp stopped with an error: "TPI does not work with full electrostatics". But if I use cut-off, the grompp works but generates a warning to recommend the use of pme or reaction field. What's wrong here?</div>
<div> 2. The final output of mu seems to be sensitive to the choice of nsteps (I've tried from 1000 to 10000). How to choose an appropriate one?</div>
<div> </div>
<div>Thanks for your possible suggestions!</div>
<div> </div>
<div>zgzhang</div>