[gmx-users] g_wham command issues
vuh105 at psu.edu
Wed Jul 2 05:49:04 CEST 2008
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.
>> 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
>> 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:
>> fatal_error( 704 ,"This does not appear to be a valid pdo
>> 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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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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