[gmx-users] Particle Insertion Method

[robby manrique]

Good day Everyone,

First of all, I am a new user of GROMACS, so pardon me If some of my
questions are noob.
I would like to ask some help from everybody.

Right now, I want to calculate the free energy profile of water in a DPPC
bilayer using "Paticle Insertion Method."
I have already created a well equilibrated and stable structure that
composed of 128 lipids and 3550 water molecules.
Apparently, I have no idea how to proceed and use the "tpi" function of
gromacs.

This is what I have done.

>> grompp -f free_energy.mdp -c initial.gro  -p topol.top -n index.ndx - o
tpi.tpr -maxwarn2
>> mdrun -deffnm tpi

After running this, a tpi.trr was created.
Apparently, I dont know how to execute next step for "tpi"

I will appreciate any help and comments from everyone.
Thank you for your time.


Cheers!

Roby