Hi all,<br> Could you please tell me why g_wham does not give the correct result? After doing umbrella sampling with mdrun, I got the .pdo file which is like <br><br># UMBRELLA 3.0<br># Component selection: 0 0 1<br>
# nSkip 1<br># Ref. Group 'DPP'<br># Nr. of pull groups 1<br># Group 1 'PIP' Umb. Pos. 3.388542 Umb. Cons. 100.000000<br>#####<br>0.000000 1.650988<br>0.002000 1.650989<br>0.004000 1.651020<br>
0.006000 1.651055<br>0.008000 1.651139 .........<br><br> Now, when I try to analysis it by g_wham, I have stuck. Could you please tell me the right method?<br>1. g_wham -max 1.7779 -min .8988 -temp 310 -o pull_pip2_dppc.pdo.<br>
The error message is:<br>-------------------------------------------------------<br>Program g_wham, VERSION 3.3.3<br>Source code file: gmx_wham.c, line: 313<br><br>Fatal error:<br>You need to specify a series of pdo files as input<br>
-------------------------------------------------------<br>Question: How can I get the series of pdo file? Did it mean that I have to vary the Umb. const. and run it many times and get many .pdo files?<br><br> <br>2. g_wham pull_pip2_dppc.pdo -max 1.7779 -min .8988 -temp 310 -o -hist<br>
The error is :<br><br>Opening file pull_pip2_dppc.pdo.<br><br>gzip: stdin: not in gzip format<br><br>-------------------------------------------------------<br>Program g_wham, VERSION 3.3.3<br>Source code file: gmx_wham.c, line: 89<br>
<br>Fatal error:<br>This does not appear to be a valid pdo file<br>-------------------------------------------------------<br><br>3. Now, I tried it by converting .gz file as an input <br><br> g_wham pull_pip2_dppc.pdo.gz -max 1.7779 -min .8988 -temp 310 -o<br>
<br>The error is:<br>Opening file pull_pip2_dppc.pdo.gz.<br><br>-------------------------------------------------------<br>Program g_wham, VERSION 3.3.3<br>Source code file: gmx_wham.c, line: 89<br><br>Fatal error:<br>This does not appear to be a valid pdo file<br>
-------------------------------------------------------<br><br><br>Could you please tell me why it gives error again and again? What is the wrong that I have done? How Can I get the correct answer?<br><br>Please, tell me the answer? I am eagerly waiting for your advise.<br>
Regards,<br>Anirban<br>