[gmx-users] Distance restraints on two TYR OH groups so that they are together
vytautas1987 at yahoo.com
Wed Mar 15 11:31:25 CET 2017
Hello, I try to add distance restraints on two TYR OH groups so that they are together in the end like this:
[ distance_restraints ]
195 281 1 1 1 0.2 0.22 0.24 1000
But it does not work at least over time frame I tested, they even go further away from each other.
Here I share my all files:MD_4AK0_test_pub.tar.bz2
System is small and easy to run (gmx grompp -f md.mdp -c npt.gro -t npt.cpt -p topol.top -o md_0_1.tpr && gmx mdrun -deffnm md_0_1)What I am doing in wrong way?
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