<div>Thank you David.</div>
<div>But if I want to read the part that really computes the LJ interaction between 2 atoms, which code should I look into?<br><br> </div>
<div><span class="gmail_quote">On 8/12/06, <b class="gmail_sendername">David van der Spoel</b> <<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Chenyue Xing wrote:<br>> Hi,<br>><br>> I'm trying to read and study the part of code that computes the LJ
<br>> interaction between particles but all I found are 'case eNR_INLxxxx'<br>> stuff in fnbf.c. I thought when computing the distance between 2 atoms,<br>> usually the function distance2( ) in vec.h is called, so that I was
<br>> trying to locate the LJ code by looking for the places where distance2(<br>> ) is called. I found few results.<br>><br>> I really appreciate if anyone can point me to the LJ interaction code part.<br>>
<br>for efficiency there are no function calls in the innerloops.<br>by the way, fnbf.c does not exist anymore in gromacs 3.3 and upwards.<br><br><br>> Thanks a lot!<br>><br>><br>> ------------------------------------------------------------------------
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</a>.<br><br><br>--<br>David.<br>________________________________________________________________________<br>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,<br>Dept. of Cell and Molecular Biology, Uppsala University.
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