<div dir="ltr">Hi All,<br><br>I have some problems with g_wham, and i already gone through all the postings and didn't find a hint..<br><br>basically, I'm trying to calculate PMF between two charged plates. I've performed a pulling simulation between the 2 plates according to Justin's UMBRELLA tutorial in the website (all steps, i.e., minimization, equilibration etc. up to that point work fine)<br>
from the pulling i generated input configurations for the umbrella sampling runs (pull=umbrella , rate=0.0), which are 15 ns long<br>and collected all the output pullf.xvg and *.tpr files.<br><br>i then run g_wham (with -it and -if) and it works fine at the beginning, but then the computer simply gets stuck (!?) and the calculation is killed - with no error massage. <br>
<br>what is it that I'm doing wrong? <br>it looks like my output data (pullf and tpr files) are fine, but is it possible that some of them causing the problem? <br><br>this is really frustrating..<br>need your help,<br>
Amir<br><br></div>