On 5/28/12 10:48 AM, Steven Neumann wrote:
Dear Gmx Users,
I am fighting with the position restraints. My system cosnsists of 6 ligands -
all of them have the same topology - ligand.itp. I want to:
1. Run NPT restraining all of ligands (easy: -DPOSRES_L, ifdef POSRE_L, posre
ligand1.itp
2. Restrain 5 of them and pull one of them away.
Here I came across some difficulties.
I used genrestr -f 6ligands.gro -n index.ndx -o posre1.itp
and by index files I create an index of the ligands I wan to restrain. Each my
ligands has 46 atoms. When I process to grompp:
Atom index (256) in position_restraints out of bounds (1-46).
This probably means that you have inserted topology section "position_restraints
Shall I rename Ligands as different residue names? If my posre includes 1-46
atom all ligands are restraints? How to restrain just 5 out of 6 of them?
Position restraints are applied on a per-moleculetype basis. If you have six
copies of a ligand, the only way to do this is to define the sixth as a special
[moleculetype] (even if it contains identical information) with a different
name, such that it can be restrained in the absence of restraints on the others.
See the logic here:
http://www.gromacs.org/Documentation/Errors#Atom_index_n_in_position_restraints_out_of_bounds
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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