[gmx-users] Question about angle constraints
qiaobf at gmail.com
Wed Aug 30 16:14:16 CEST 2006
In my simulation, the NO3- is used, in which the three N-O bond length is
constraints. And a planar triangular structure is used.
I used the type "1" of [ constraints ] to constraint the bond length.
Because I only find angle constraints which is used on H-involved angles,
I used the type "2" of [ constraints ] to constraint the length between Os.
(The distance is calculated from the triangular structure). After the Energy
Minimization, all the bong length become very long (much bigger than the box
length). Who knows how to solve it?
Baofu Qiao, PhD
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