[gmx-users] using atom id to specify the position_restraints
bmbbl at bmb.leeds.ac.uk
Sun Feb 6 18:15:22 CET 2005
I have two questions.
1. Is it possible to partially freeze pariticular ions during the energy
2. Persumbly the answer to question 1 is yes. I use position_restraints in
.top to freeze ions. Grompp gives warning:
fatal error: Atom index (69338) in position_restraints out of bounds (1-1)
What I have to done to try to solve this problem is: I change the order of
topol_A.itp, ions.itp, spc.itp and [ position_restraints ] in .top.
Unfortunately, neither does work.
First, I put all .itp files on the top of.top followed by [ position_restraint
] for protein, ions, and 2 waters. It looks like:
[ position_restraints ]
GROMPP gives the above fatal error when it read to the atom id of ions 69338.
Secondly, I put each .itp before the corresponding [ position_restraints ]. On
the other word, it looks like :
# include "protein.itp"
It still doesnt work.
Please, help is very appreciated.
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