[gmx-users] Umbrella Sampling

Justin A. Lemkul jalemkul at vt.edu
Mon Apr 4 15:31:51 CEST 2011

Gavin Melaugh wrote:
> 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 ....

As long as the order (in terms of matching) is correct, you shouldn't have a 
problem.  You can easily test this by switching the position of just one pair of 
.tpr/.xvg files and seeing if you get the same result.


> Gavin
> 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


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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