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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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<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,"Liberation Mono",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,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre">static</span><span style="color:rgb(36,41,46);font-family:SFMono-Regular,Consolas,"Liberation Mono",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,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre">void</span><span style="color:rgb(36,41,46);font-family:SFMono-Regular,Consolas,"Liberation Mono",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,"Liberation Mono",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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