Check the size of pullf-umbrellaX files(in a directory which gmx WHAM use
them). MAYBE you refer for example a wrong pullf-umbrella0 file
unintentionally. It happened to me.
Check the size, they should be almost close to each other.
Sent from my iPhone
> On Mar 14, 2018, at 18:14, Ben Tam
-us...@gromacs.org
Subject: Re: [gmx-users] Umbrella Sampling - good histogram but no result in
profile
Before labeling this as a bug and reporting on redmine, I suggest you try :
1) calculate the profile over part(s) of your reaction coordinate, i.e. reduce
the number of windows you work with.
s.org_gmx-users-boun...@maillist.sys.kth.se
<gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Awasthi, Neha
<neha.awas...@biologie.uni-goettingen.de>
Sent: Wednesday, March 14, 2018 15:16
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Umbrella Sampling - good histogram b
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
<gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Mark Abraham
<mark.j.abra...@gmail.com>
Sent: Wednesday, March 14, 2018 3:51 PM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Umbrella Sampling - good histogram but no re
Hi,
That would generally suggest something divided by zero, or similar, eg
because no data was in a histogram bin, etc.
That behavior is a bug that we could perhaps fix if you would be so kind as
to report it at https://redmine.gromacs.org.
But the core problem remains that something about how
Dear all,
I have a rather strange problem. Currently I am trying to get a PMF of a water
molecule through a hydrophobic materials. At the end of using "gmx wham", I get
a rather good histogram and it cover the whole range of the system. However at
the making profile.xvg. I get the answer "nan"
