[gmx-users] genbox problem

Roman Holomb romhol at fy.chalmers.se
Wed Mar 8 16:26:11 CET 2006

Dear Gromacs users,

I use genbox for random insert 100 BF4 molecules in the box. But there are
so many connections between BF4 anions ..... I have decreased number of
molecules to 20 but I have the same problem. Sometimes this can be fixed
by energy minimization. After optimization I have no connections between
different BF4 anions but there are small amount of BF4 with F-F bonds.

This is realy problem to use "genbox" for generate the model (I plan to
make more complicated systems and I have no posibility to correct models
"by hand"

So my question is: Can I do something with parameters (VDW coulomb
distance) to get correct results from genbox? Seems nothing influence here



More information about the gromacs.org_gmx-users mailing list