Hey Mark,
Appreciate your immediate response.You can find the input and the
error below:
g_wham -o pmf.xvg -hist pull1.pdo pull2.pdo pull3.pdo pull4.pdo pull5.pdo
:-) g_wham (-:
Option Filename Type Description
------------------------------------------------------------
-o pmf.xvg Output xvgr/xmgr file
-hist pull1.pdo.xvg Output xvgr/xmgr file
Option Type Value Description
------------------------------------------------------
-[no]h bool no Print help info and quit
-nice int 0 Set the nicelevel
-[no]w bool no View output xvg, xpm, eps and pdb files
-[no]xvgr bool yes Add specific codes (legends etc.) in the output
xvg files for the xmgrace program
-min real 0 Minimum coordinate in profile
-max real 0 Maximum coordinate in profile
-bins int 100 Number of bins in profile
-[no]prof bool yes Only calculate min and max
-temp real 298 Temperature
-[no]flip bool no Combine halves of profile
-tol real 0.01 Tolerance
Opening file pull2.pdo.
gunzip: stdin: not in gzip format
-------------------------------------------------------
Program g_wham, VERSION 3.3.1
Source code file: gmx_wham.c, line: 90
Fatal error:
This does not appear to be a valid pdo file
-------------------------------------------------------
Thanks ,
S.K
On 7/2/07, Mark Abraham <[EMAIL PROTECTED]> wrote:
> Hey All,
> I am trying to use g_wham command to compute PMF.Can anyone please
let
> me know how to use that command?
Well there's g_wham -h and the section on WHAMin the manual...
> When I try giving the input files sequentially like
>
> g_wham -o PMF.XVG -hist pull1.pdo pull2.pdo pull3.pdo,
>
> there is an error message saying, that it is not a valid input file
> format.
Please be specific about the error message and the file that caused it.
Computers are precise, and you should be also in describing their
responses to your inputs.
Mark
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