[gmx-users] How to calculate Box Vectors in the last line of the .gro file?

[Justin Lemkul]

On 6/29/14, 3:06 PM, Todor Antonijevic wrote:
> Hi,
>
> I cannot obtain the last line (box vectors *1.82060 1.82060 1.82060*) of
> the .gro file.
>
> *Can anyone explain me how the last line is calculated?*
>
> The example is from the manual:
>
> "MD of 2 waters, t= 0.0
>
>      6
>      1WATER  OW1    1   0.126   1.624   1.679  0.1227 -0.0580  0.0434
>      1WATER  HW2    2   0.190   1.661   1.747  0.8085  0.3191 -0.7791
>      1WATER  HW3    3   0.177   1.568   1.613 -0.9045 -2.6469  1.3180
>      2WATER  OW1    4   1.275   0.053   0.622  0.2519  0.3140 -0.1734
>      2WATER  HW2    5   1.337   0.002   0.680 -1.0641 -1.1349  0.0257
>      2WATER  HW3    6   1.326   0.120   0.568  1.9427 -0.8216 -0.0244
>
>     *1.82060 1.82060 1.82060*"
>

This is just an example of what a .gro file might look like.  Setting up a box 
is very easy with editconf; it does all the work for you.  See basic tutorials 
for information.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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