[gmx-users] g_wham command issues

[VENKATESH HARIHARAN]

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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