Dear Users,<br>
I have encountered a problem with g_wham and I will appreciate any help regarding this.<br>
<br>
I tried to do umbrella sampling using pull code. I have got pull.pdo file.<br>
then when I type the command<br>
g_wham pull.pdo<br>
<br>
i get an error saying that my .pdo file is not a .pdo file? I checked the source code. there is a <br>
mismatch between the word UMBRELLA and Buffer1 which reads from .pdo file and Buffer1 should <br>
be UMBRELLA too. Can anybody pls. tell me how to use the g_wham if I am giving the wrong command.<br>
<br>
<br>
The intial few lines of my pull.pdo file<br>
<br>
# UMBRELLA 3.0<br>
# Component selection: 1 1 1<br>
# nSkip 10<br>
# Ref. Group 'DNA'<br>
# Nr. of pull groups 1<br>
# Group 1 'DM1' Umb. Pos. -0.312000 -0.949000 0.051000 Umb. Cons. 1000.000000 1000.000000 1000.000000<br>
#####<br>
0.000000
0.271045
0.818249 -0.784236<br>
0.020000
0.271507
0.817984 -0.783464<br>
0.040000
0.272017
0.817565 -0.782536<br>
0.060000
0.272681
0.817110 -0.781317<br>
0.080000
0.273403
0.816726 -0.779726<br>
0.100000
0.274028
0.816400 -0.777928<br>
0.120000
0.274420
0.816246 -0.776361<br>
0.140000
0.274662
0.816204 -0.775056<br>
.....<br>
......<br>
g_wham pull.pdo<br>
The error is (after the gromacs user commands)<br>
<br>
Opening file pull.pdo.<br>
<br>
gunzip: stdin: not in gzip format<br>
-------------------------------------------------------<br>
Program g_wham, VERSION 3.3_beta_20050202<br>
Source code file: gmx_wham.c, line: 90<br>
<br>
Fatal error:<br>
This does not appear to be a valid pdo file<br>
<br>
Thanking in anticipation of your reply,<br>
<br>
<br>
with best regards<br>
<br clear="all"><br>-- <br>Arnab Mukherjee<br>post doctorate<br>Chimie<br>Ecole Normale Superieure<br><br>