Hi again,
unfortunately I would need the constraint for a large number of molecules, say
~1000 i.e. 2000 vsites representing a few atoms each.
The constraint length should however be the same for each molecule.
Assigning groups for each constraint group would not be possible due to the
group limit I guess.
The do_constraint function in pull.c does not look too complicated, do you
think it would be reasonable to adapt it a bit and call it
from some function like calc_bonds which comes after vsite construct and before
vsite spread? The constraint forces in my case should be
be completely determined by the vsites, or am I wrong? Is there an easier
solution?
Thank you,
Sebastian
Hi,
Unfortunately constraints can not be applied to virtual sites and grompp
apparently
does not not check for this. I will add a check.
Constraints between virtual sites can lead to very complex constraint equations
between the masses involved. Thus the general case if difficult to implement.
Your cases seems quite simple and could be done with the pull code,
if it would support more than one reference group, which I was thinking to
implement.
How many molecules do you have?
Berk
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