Hi Mark,
when I give only one file in the input for g_wham,
g_wham -o pmf.xvg -hist pull1.pdo ,
It asks me to give a series of inputs.The error which I get is
:-) 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
-------------------------------------------------------
Program g_wham, VERSION 3.3.1
Source code file: gmx_wham.c, line: 314
Fatal error:
You need to specify a series of pdo files as input
---------------------------------------------------
Appreciate your help.Thanks,
SK
On 7/3/07, Mark Abraham <[EMAIL PROTECTED]> wrote:
> 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 -h suggests that -hist won't accept multiple input files. Only a
few GROMACS utilities will do magic concatenation for you. Have a look at
the file format and see what you need to do with a text editor or command
line tools.
> 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
> -------------------------------------------------------
Does g_wham -o pmf.xvg -hist pull1.pdo work?
Mark
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
