[gmx-users] about g_wham

[anirban polley]

Hi all,
          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

# UMBRELLA      3.0
# Component selection: 0 0 1
# nSkip 1
# Ref. Group 'DPP'
# Nr. of pull groups 1
# Group 1 'PIP'  Umb. Pos. 3.388542  Umb. Cons. 100.000000
#####
0.000000        1.650988
0.002000        1.650989
0.004000        1.651020
0.006000        1.651055
0.008000        1.651139 .........

              Now, when I try to analysis it by g_wham, I have stuck. Could
you please tell me the right method?
1. g_wham -max 1.7779 -min .8988 -temp 310 -o  pull_pip2_dppc.pdo.
The error message is:
-------------------------------------------------------
Program g_wham, VERSION 3.3.3
Source code file: gmx_wham.c, line: 313

Fatal error:
You need to specify a series of pdo files as input
-------------------------------------------------------
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?


2.       g_wham pull_pip2_dppc.pdo -max 1.7779 -min .8988 -temp 310 -o -hist
 The error is :

Opening file pull_pip2_dppc.pdo.

gzip: stdin: not in gzip format

-------------------------------------------------------
Program g_wham, VERSION 3.3.3
Source code file: gmx_wham.c, line: 89

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

3. Now, I tried it by converting .gz file as an input

 g_wham pull_pip2_dppc.pdo.gz -max 1.7779 -min .8988 -temp 310 -o

The error is:
Opening file pull_pip2_dppc.pdo.gz.

-------------------------------------------------------
Program g_wham, VERSION 3.3.3
Source code file: gmx_wham.c, line: 89

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


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?

Please, tell me the answer? I am eagerly waiting for your advise.
Regards,
Anirban
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