[gmx-users] Umbrella Sampling

Gavin Melaugh gmelaugh01 at qub.ac.uk
Mon Apr 4 15:28:41 CEST 2011

Hi Justin

Yeah I know the tpr files must be in corresponding order with pullx.xvg
files. What I meant was should they be in order of distance. i.e say If
my windows go from 0 to 1.0 nm with windows every 0.1nm, could I list
the files in any order or does it have to like 0.1 0.2 0.3 0.4 ....


Justin A. Lemkul wrote:
> From g_wham -h:
> "The tpr and pullx files must be in corresponding order, i.e. the
> first tpr created the first pullx, etc."
> -Justin
> Gavin Melaugh wrote:
>> Hi
>> I assume that the order of the file names in the tpr-files.dat and
>> pullx-files.dat is irrelevant for g_wham .
>> Cheers
>> Gavin

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