Dear all,
I want to distance restrain for an ion and its associated residue. There are 5 polymer chain and 200 ions( 40 for each chain). I made restrain.itp for my desire atoms and their correspondig Atom(N). I can do restrain for 1 molecule but when I add 4 other polymer molecule and their ions Gromacs shows me this error:
NMR distance restraints with multiple copies of the same molecule are currently only supported with ensemble averaging. If you just want to restrain distances between atom pairs using a flat-bottomed potential, use a restraint potential (bonds type 10) instead.
what should I do for that ? How I can deal with such error and make .itp file for restrain?
Thank you,
Suji George
Dear Suji,
Than you for your response. This is itp file for one polymer chain(its Ammonium part) and their counterions(40 Br). my whole system is (5 chain and 200 counterions).
is it true to make disre.itp for one molecule and counter ions and use for more chains?
- Badges
- Science topic