[gmx-users] Velocities from checkpoint

[Nilesh Dhumal]

Hello,

I am running 30ns simulation divided into 30 1ns simulations. I am saving
the velocities  each 5fs and I can't run a single 30ns simulation with
saving velocities each 5 fs. I am running 30 simulations,each is 1ns. I
get the velocities and delete the trajectory and go for next simulation.

for (( i = 1; i <= 29; i++))
do

grompp -f md.mdp  -c structure_1.pdb -p structure_1.top  -o structure_1.tpr
mdrun -s structure_1.tpr -o structure_1.trr -c structure_1.pdb -e
structure_1.edr -g structure_1.log
rm -f *#*
trjconv -f structure_1.trr  -s structure_1.tpr -pbc nojump -o
structure_1.gro <<EOF
0
EOF
./dipole_rotational_translational_moment_append.out
rm -f *#*
rm structure_1.gro
rm structure_1.trr

done


Each simulation Gromacs generate the velocities randomly which are
independent on previous simulation. Could it possible to get the
velocities based on previous simulation.

Thanks,

Nilesh