[gmx-users] g_wham command issues

[VENKATESH HARIHARAN]

I've also tried to gzip the files, and subsequently use the same command line
as below with the zipped file.  Same problem. Any other ideas?

On Tue, Jul  1, 2008 12:12 PM, LuLanyuan <lulanyuan at msn.com> wrote:
>
I remember that at least for the old version of g_wham, you need to gzip the
>pdo files first.
>Lanyuan Lu
>
>________________________________
>> Date: Tue, 1 Jul 2008 11:38:18 -0400
>> To: gmx-users at gromacs.org
>> From: vuh105 at psu.edu
>> Subject: [gmx-users] g_wham command issues
>> 
>> Hello,
>> 
>> I am having trouble analyzing the XXX.pdo file output from my mdrun
>simulation using the g_wham command.  Specifically, my command entered is:
>> 
>> g_wham pull.pdo -o pull1.xvg
>> 
>> The error given is:
>> 
>> Opening file pull.pdo
>> _____________________________________________________
>> 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
>> _____________________________________________________
>> 
>> "Motherhood Means Mental Freeze" (The Breeders)
>> 
>> 
>> I've looked into the gmx_wham.c file and found that line 89 corresponds to:
>> 
>> if(strcmp(Buffer1,"UMBRELLA")
>>     fatal_error( 704 ,"This does not appear to be a valid pdo
>file");
>> 
>> 
>> I'm not sure of what this means.  I've noticed that others have had this
>issue in the past, and am hoping someone has found my mistake.  Formatting of
>my .pdo file maybe?  If this is the case, can anyone provide sample .pdo file
>to compare with my own?  Any help is appreciated.
>> ______________________________
>> 
>> Venkatesh Hariharan
>> Pennsylvania State University
>> Schreyer Honors College
>> Undergraduate - Bioengineering
>> 
>> "You must be the change you wish to see in the world."
>> --Mohandas Karamchand Gandhi
>
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______________________________

Venkatesh Hariharan
Pennsylvania State University
Schreyer Honors College
Undergraduate - Bioengineering

"You must be the change you wish to see in the world."
--Mohandas Karamchand Gandhi


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