[gmx-users] totally misunderstood question about genbox

[David van der Spoel]

WILLIAM R WELCH wrote:
> Mark
> I'm sorry--that is not what I was saying at all--I did not have ANY waters originally defined in my .top file. I used editconf to make a cubic box that was 6 x 6 x 6 , then used genbox and in that step specified which topology file in which to insert the waters--a .top file with no water.   Genbox then ilisted a different number of waters at the end of the .top file than what it had put in the .gro file.  I just think it is strange that the program would itself generate two different numbers for the same thing all in one step. 
> Will
> 
>>   
>
if this is reproducible then please submit a bugzilla with exact command 
line and sample input files.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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