<div dir="ltr">Dear Berk Hess, thank you for answering my question. Maybe you should write about this limitation (700kT) in the program help (gmx energy)?<div>Sincerely,</div><div>Alexander</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">вт, 8 окт. 2019 г. в 12:22, Berk Hess <<a href="mailto:hess@kth.se">hess@kth.se</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<div>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>
</div>
<blockquote type="cite">
<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-wrap">dE or sum variable (</span><span 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-wrap">static</span><span style="color:rgb(36,41,46);font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre-wrap"> </span><span 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-wrap">void</span><span style="color:rgb(36,41,46);font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:12px;white-space:pre-wrap"> </span><span 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-wrap">fec() in </span><a href="https://github.com/gromacs/gromacs/blob/master/src/gromacs/gmxana/gmx_energy.cpp" target="_blank">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>
</div>
<br>
<fieldset></fieldset>
</blockquote>
<br>
</div>
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