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    <div class="moz-cite-prefix">Hi,<br>
      <br>
      If you obtain inf or -inf you likely provided incorrect input
      values or you are trying to calculate a too large free-energy
      difference. It means you have an energy difference larger than
      +-700 kT for a point.<br>
      <br>
      Cheers,<br>
      <br>
      Berk<br>
      <br>
      On 08/10/2019 07.49, Александр Лашков wrote:<br>
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cite="mid:CACc8-jwAYXExprOcAdKgCw3WOwmNCSjy+WFhTPeryLcsV+F0jw@mail.gmail.com">
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      <div dir="ltr">Dear Developer team, I use gmx energy for calculate
        EXP-LR for free energy. I use -fee option. In my case I
        obtained inf or -inf. I think that problem is overflow <span style="color:rgb(36,41,46);font-family:SFMono-Regular,Consolas,&quot;Liberation Mono&quot;,Menlo,monospace;font-size:12px;white-space:pre">dE or sum variable (</span><span class="gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73);font-family:SFMono-Regular,Consolas,&quot;Liberation Mono&quot;,Menlo,monospace;font-size:12px;white-space:pre">static</span><span style="color:rgb(36,41,46);font-family:SFMono-Regular,Consolas,&quot;Liberation Mono&quot;,Menlo,monospace;font-size:12px;white-space:pre"> </span><span class="gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73);font-family:SFMono-Regular,Consolas,&quot;Liberation Mono&quot;,Menlo,monospace;font-size:12px;white-space:pre">void</span><span style="color:rgb(36,41,46);font-family:SFMono-Regular,Consolas,&quot;Liberation Mono&quot;,Menlo,monospace;font-size:12px;white-space:pre"> </span><span class="gmail-pl-en" style="box-sizing:border-box;color:rgb(111,66,193);font-family:SFMono-Regular,Consolas,&quot;Liberation Mono&quot;,Menlo,monospace;font-size:12px;white-space:pre">fec() in </span><a
href="https://github.com/gromacs/gromacs/blob/master/src/gromacs/gmxana/gmx_energy.cpp"
          moz-do-not-send="true">https://github.com/gromacs/gromacs/blob/master/src/gromacs/gmxana/gmx_energy.cpp</a>).
        <div>May be in this function use fixed point variable or change
          this code? </div>
        <div>Sincerely, Alexander Lashkov</div>
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