All sorted now.
Thanks,
Damien
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
[gromacs.org_gmx-users-boun...@maillist.sys.kth.se] on behalf of
sp...@iacs.res.in [sp...@iacs.res.in]
Sent: Friday, December 22, 2017 11:49 AM
To:
Out of curiosity, how did you manage to identify and subsequently remove the
extra space? I have been having similar problems and the tools I've used
haven't fixed this problem.
Thanks,
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
Hi Justin,
Thanks for your response. I've attempted to run gmx wham using GROMACS 5.1.4
and I seem to get the same problem, even if I attempt to use dos2unix before I
issue a command i.e.
---
Program gmx wham, VERSION 5.1.4
Source code file:
Hey guys,
Sorry if it seems that I'm bumping this thread, but I was wondering if anyone
had any other suggestions before I let this thread die.
Thanks.
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
Hi Justin,
Thanks for the response. The .dat files were created with the vi text editor,
they contain lists of the .tpr and .xvg to be read, e.g.
umbrella0.tpr
umbrella1.tpr
umbrella2.tpr
..
umbrella52.tpr
I've tried to use dos2unix, i.e.
~> dos2unix tpr-files.dat
and
~> dos2unix
Hi,
I am attempting to use gmx wham to compute a potential of mean force. I have
used the command line:
gmx wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kJ
where tpr-files.dat and pullf-files.dat contain a list of the .tpr and
pullf.xvg files from each umbrella sampling window,
