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