[gmx-users] Umbrella sampling and PMF calculations

[Alex]

>
>
>>
> A pull vector can indeed not be (0, 0, 0) but that's not a pull rate.


The pull vector is exactly as set by you to N N Y, maybe the code
multiplies the vector components by the corresponding pull rates and then
checks the resulting velocity vector, I don't know, but the error is there
with 5.1.*,. No error when using GMX 5.0.4 i have on a local machine, btw.
I'll get back to you on the exact input file and the GMX version.


>
>>>
>>>>
>>>> Old GROMACS versions had a "position" geometry that was the go-to for
>>> membrane/slab/layered systems and worked quite nicely, but that's gone
>>> now,
>>> replaced by other options that I've never used.
>>>
>>
>>
>> How old? I have 5.0.4 on another machine here...
>>
>>
> --
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
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> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
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