<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Tahoma
}
--></style>
</head>
<body class='hmmessage'><div dir='ltr'>
Hello,<br> I have some old calculations (Umbrella Sampling) carried with Gromacs 3.3.3 and I would like to analyze them using Gromacs 4.<br> When I use:<br><br>/GROMACS/4.5/32/bin/g_wham -bins 100 -temp 300 -tol 0.0001 -min -2.4750
-max 2.4750 -o pmf_1_cycl.xvg -hist histogram_cycl.xvg -ip
./pdo-files.dat -cycl yes<br><br>I get a curve with no errors, however if I don't use the option "-cycl yes"<br><br>/GROMACS/4.5/32/bin/g_wham -bins 100 -temp 300 -tol 0.0001 -min -2.4750 -max 2.4750 -o pmf_1_no_cycl.xvg -hist histogram_no_cycl.xvg -ip ./pdo-files.dat<br><br>I get a profile where the second column is all "zero"<br><br>The last lines of the analysis are (just in case it helps...):<br>(...)<br> 54700) Maximum change 1.204571e-02<br> 54800) Maximum change 1.318242e-02<br> 54900) Maximum change 1.235132e-02<br> 55000) Maximum change 1.802996e-02<br> 55100) Maximum change 1.166826e+00<br> 55200) Maximum change inf<br> 55300) Maximum change 3.161195e-01<br> 55400) Maximum change 3.437561e-01<br> 55500) Maximum change inf<br>Switched to exact iteration in iteration 55501<br>Converged in 55508 iterations. Final maximum change 0<br><br>I have tried to change to use the option "auto" to determine min and max automatically, I have also tried to remove the tolerance (and set the default), but the result was the same, I always obtain zero in the second column without the option -cycl yes.<br>Does anybody have any idea of what is happening? Why the second column in the PMF profile is set to zero?<br><br>Thanks a lot for your help in advance.<br><br>Dr. Rebeca Garcia<br>Postdoctoral student<br>Santiago de Compostela University<br>Spain<br>regafan@hotmail.com<br> </div></body>
</html>