<div dir="ltr">No idea, sorry. Sander and Michael are probably the only people who've ever known! :-)<div><br></div><div>Mark</div></div><div class="gmail_extra"><br><br><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>
Gromacs Developers mailing list<br>
<br>
* Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List" target="_blank">http://www.gromacs.org/<u></u>Support/Mailing_Lists/GMX-<u></u>developers_List</a> before posting!<br>
<br>
* Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/<u></u>Support/Mailing_Lists</a><br>
<br>
* For (un)subscribe requests visit<br>
<a href="https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers" target="_blank">https://maillist.sys.kth.se/<u></u>mailman/listinfo/gromacs.org_<u></u>gmx-developers</a> or send a mail to <a href="mailto:gmx-developers-request@gromacs.org" target="_blank">gmx-developers-request@<u></u>gromacs.org</a>.<br>
</font></span></blockquote></div><br></div>