<div dir="ltr">Hi,<div><br></div><div>LJ-PME has never been available in a version based on 4.6. The version based on 4.5 that Christian mentions was only distributed in-house.</div><div><br></div><div>Mark</div></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Fri, Jan 24, 2014 at 3:59 PM, Vedran Miletić <span dir="ltr"><<a href="mailto:rivanvx@gmail.com" target="_blank">rivanvx@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
What about 4.6?<br>
<br>
Regards,<br>
Vedran<br>
<br>
2014/1/24 Christian Wennberg <<a href="mailto:chriwen@kth.se">chriwen@kth.se</a>>:<br>
<div class="HOEnZb"><div class="h5">> The bug only existed in the 5.0-beta, since the 1/r got lost in the<br>
> migration and rewriting from 4.5.x.<br>
><br>
> It is not present in the old 4.5.x-version which I think is the one David<br>
> have been using? (the same we used in the LJ-PME paper).<br>
> It should be fairly easy to check in the source-code.<br>
> Look at the lines containing "svmul(...)" in the function named<br>
> ewaldlj_LRcorrection situated in src/gmxlib/ewald_util.c<br>
><br>
> /Christian<br>
><br>
>> On 2014-01-24 10:46, Berk Hess wrote:<br>
>>No, I think the bug has always been there. But with default parameters the<br>
>> errors will be so small that >the energy drift this would cause will be<br>
>> swamped by other errors. See my previous reply for a quick >check.<br>
>><br>
>>Cheers,<br>
>><br>
>>Berk<br>
><br>
><br>
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