[gmx-users] restraints or constraints over two molecules

Thomas Schlesier schlesi at uni-mainz.de
Wed Apr 2 15:53:19 CEST 2008

i want to ask if there is a possibility to make distance restraints or
contraints over two molecules?
till now i have two .itp files (one for each molecule) and i include
them with 'inculde "...itp" . after that i have [ system ] and [
molecules ] (with my two molecules) and then [ distance_restraints ]
respectively [ contraints ].

but in both cases i get after grompp:
[ file "info.top", line 14 ]:
Atom index (6) in distance_restraints out of bounds (1-5).

so i think the problem is that i have two molecules.
but is there probably another way to get this work?!?

thanks for an answer.
thomas schlesier

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