[gmx-developers] g_wham help.

[rincon at uvigo.es]

Hi People,

I have checked already all (37) topics about g_wham in
our blog and I have tried different options to use
this gromacs option in order to obtain my *.xvg files
(relate to options -o and -hist of g_wham). But, I
still can not obtain my first PMF of this very useful
and nice gromac? application.

So, I want to ask for help:

PLEASE, May you help me in figure out where is the
error with g_wham?

Of course, That I have tried with several examples,
next ones are the most relevant ones. (According to:
http://wiki.gromacs.org/index.php/Manual:g_wham_3.3.2)

Also, I have paste a copy of the header of pull_1.pdo
and pull.ppa files.

PLEASE, Help me to figure out this problem as is
normal, I need to obtain results in order to well
development of my thesis.


Thanks a lot in advance.
AND OF COURSE: HAPPY NEW YEAR 2008 FOR US.  :D

DAVID RINCON.



*******************************TEST
1********************************************
g_wham pull_1 ... pull_10  -o pepe.xvg -hist papa.xvg
#################################################################################
-------------------------------------------------------
Program g_wham, VERSION 3.3
Source code file: gmx_wham.c, line: 317

Fatal error:
Unable to open file pull_1.
-------------------------------------------------------
*******************************TEST
2********************************************
g_wham pull_1.pdo ... pull_10.pdo  -o pepe.xvg -hist
papa.xvg
#################################################################################
gunzip: stdin: not in gzip format
-------------------------------------------------------
Program g_wham, VERSION 3.3
Source code file: gmx_wham.c, line: 90

Fatal error:
This does not appear to be a valid pdo file
-------------------------------------------------------
*******************************TEST
3********************************************
g_wham pull_1.pdo.gz ... pull_10.pdo.gz  -o pepe.xvg
-hist papa.xvg
#################################################################################
-------------------------------------------------------
Program g_wham, VERSION 3.3
Source code file: gmx_wham.c, line: 90

Fatal error:
This does not appear to be a valid pdo file
-------------------------------------------------------
*******************************TEST
4********************************************
g_wham pull_1.pdo ... pull_10.pdo  -o pepe.xvg -hist
papa.xvg -bins 1000 -temp 300 -w -bins 1000 -noprof
#################################################################################
gunzip: stdin: not in gzip format
-------------------------------------------------------
Program g_wham, VERSION 3.3
Source code file: gmx_wham.c, line: 90

Fatal error:
This does not appear to be a valid pdo file
-------------------------------------------------------
*******************************HEADER .pdo
FILE**********************************
head   pull_1.pdo
#################################################################################
# UMBRELLA      3.0
# Component selection: 0 0 1
# nSkip 1
# Ref. Group 'AAA'
# Nr. of pull groups 1
# Group 1 'BBB'  Umb. Pos. 0.500000  Umb. Cons.
4.000000
#####
0.000000        -0.799686
0.002000        -0.799496
0.004000        -0.799307
********************************pull.ppa
FILE************************************
cat pull.ppa
#################################################################################
verbose                 = no
runtype                 = umbrella
ngroups                 = 2
group_1                 = AAA
group_2                 = BBB
reference_group         = BBB
reftype                 = com
reflag                  = 1
pulldim                 = N N Y
k1                      = 2.
pos1                    = 1.5 1.5  .25
pos2                    = 1.5.1.5 2.75
*********************************************************************************