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<div>If its g_bar, Sander is the person to go to. Synchronizing g_bar with broader analysis features is on the (ongoing) todo list, and I haven't had anything to do with g_bar, really.</div>
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<div>Best,</div>
<font face="Calibri,Verdana,Helvetica,Arial"><span style="font-size:11pt">~~~~~~~~~~~~<br>
Michael Shirts<br>
Assistant Professor<br>
Department of Chemical Engineering<br>
University of Virginia<br>
<a href="michael.shirts@virginia.edu">michael.shirts@virginia.edu</a><br>
(434)-243-1821</span></font></div>
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<span style="font-weight:bold">From: </span>Mark Abraham <<a href="mailto:mark.j.abraham@gmail.com">mark.j.abraham@gmail.com</a>><br>
<span style="font-weight:bold">Reply-To: </span>"<a href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a>" <<a href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a>><br>
<span style="font-weight:bold">Date: </span>Monday, March 3, 2014 at 4:42 PM<br>
<span style="font-weight:bold">To: </span>Discussion list for GROMACS development <<a href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a>><br>
<span style="font-weight:bold">Subject: </span>Re: [gmx-developers] g_bar crash. Bug or Feature?<br>
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<div dir="ltr">No idea, sorry. Sander and Michael are probably the only people who've ever known! :-)
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<div>Mark</div>
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<div class="gmail_extra"><br>
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<div class="gmail_quote">On Mon, Mar 3, 2014 at 8:01 PM, David van der Spoel <span dir="ltr">
<<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi,<br>
<br>
I have a problem with g_bar in 4.6.5<br>
<br>
Program g_bar, VERSION 4.6.5<br>
Source code file: /afs/<a href="http://hpc2n.umu.se/lap/gromacs/4.6.5/src/gromacs-4.6.5/src/tools/gmx_bar.c" target="_blank">hpc2n.umu.se/lap/gromacs/<u></u>4.6.5/src/gromacs-4.6.5/src/<u></u>tools/gmx_bar.c</a>, line: 1204<br>
<br>
Fatal error:<br>
Could not find a set for foreign lambda = 0.000000<br>
in the files for lambda = 0.000000<br>
<br>
We have<br>
lambda_0.00.xvg:<br>
@ s0 legend "dH/d\xl\f{} fep-lambda = 0.0000"<br>
@ s1 legend "\xD\f{}H \xl\f{} to 0.0000"<br>
@ s2 legend "\xD\f{}H \xl\f{} to 0.0250"<br>
<br>
lambda_0.025.xvg:<br>
@ s0 legend "dH/d\xl\f{} fep-lambda = 0.0250"<br>
@ s1 legend "\xD\f{}H \xl\f{} to 0.0000"<br>
@ s2 legend "\xD\f{}H \xl\f{} to 0.0250"<br>
@ s3 legend "\xD\f{}H \xl\f{} to 0.0500"<br>
<br>
lambda_0.05.xvg<br>
@ s0 legend "dH/d\xl\f{} fep-lambda = 0.0500"<br>
@ s1 legend "\xD\f{}H \xl\f{} to 0.0250"<br>
@ s2 legend "\xD\f{}H \xl\f{} to 0.0500"<br>
<br>
And so on.<br>
<br>
Any clue?<span class="HOEnZb"><font color="#888888"><br>
<br>
-- <br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: <a href="tel:%2B46184714205" value="+46184714205" target="_blank">+46184714205</a>.<br>
<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a><br>
-- <br>
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