Dear GROMACS users,
I am trying to equilibrate my system (monomeric protein in water) and I
want to use position restraint on heavy atoms of the solute using the
posre.itp file. For some reason, grompp applies correctly the force
constant I want, but sets all the reference positions to zero. Of course
I would like this ref. positions to be taken from my .gro file:
${GROMPP} -debug 10 -f inp.mdp -po out.mdp -c first.gro -r first.gro -p
prm.top -o allprm.tpr -maxwarn 10
Here are the first line of my posre.itp file:
[ position_restraints ]
; atom type fx fy fz
1 1 567 567 567
... and the first line containing the "POSRES" flag in my tpr file
(dumped with gmxdump):
functype[441]=POSRES, pos0A=( 0.00000000e+00, 0.00000000e+00,
0.00000000e+00), fcA=( 5.67000000e+02, 5.67000000e+02, 5.67000000e+02),
pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=(
5.67000000e+02, 5.67000000e+02, 5.67000000e+02)
Using the -debug option with grompp didn't provide me further information.
Does anybody know how to cure this problem ?
Thanks,
Julian
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