[gmx-users] g_wham problem

[arnab mukherjee]

Dear Users,
I have encountered a problem with g_wham and I will appreciate any help
regarding this.

I tried to do umbrella sampling using pull code. I have got pull.pdo file.
then when I type the command
g_wham pull.pdo

i get an error saying that my .pdo file is not a .pdo file? I checked the
source code. there is a
mismatch between the word UMBRELLA and Buffer1 which reads from .pdo file
and Buffer1 should
be UMBRELLA too. Can anybody pls. tell me how to use the g_wham if I am
giving the wrong command.


The intial few lines of my pull.pdo file

# UMBRELLA 3.0
# Component selection: 1 1 1
# nSkip 10
# Ref. Group 'DNA'
# Nr. of pull groups 1
# Group 1 'DM1' Umb. Pos. -0.312000 -0.949000 0.051000 Umb. Cons.
1000.000000 1000.000000 1000.000000
#####
0.000000 0.271045 0.818249 -0.784236
0.020000 0.271507 0.817984 -0.783464
0.040000 0.272017 0.817565 -0.782536
0.060000 0.272681 0.817110 -0.781317
0.080000 0.273403 0.816726 -0.779726
0.100000 0.274028 0.816400 -0.777928
0.120000 0.274420 0.816246 -0.776361
0.140000 0.274662 0.816204 -0.775056
.....
......
g_wham pull.pdo
The error is (after the gromacs user commands)

Opening file pull.pdo.

gunzip: stdin: not in gzip format
-------------------------------------------------------
Program g_wham, VERSION 3.3_beta_20050202
Source code file: gmx_wham.c, line: 90

Fatal error:
This does not appear to be a valid pdo file

Thanking in anticipation of your reply,


with best regards


--
Arnab Mukherjee
post doctorate
Chimie
Ecole Normale Superieure
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