[gmx-users] adding parameters for surfactant in topology file

[Rahul Karyappa]

Dear all,

    I want to run MD on my system containing a 48 repeat
unit polymer chain surrounded by 112 molecules of surfactant and
several water molecules. I have topology files for the polymer chain
and for a single surfactant molecule. Now adding all the topology
parameters for all the 112 surfactant molecules is very tedious and
time-consuming job. How can I make it simple? Do I need to create an
.itp file for the surfactant molecule? PLease guide me for this.

Thanking you in advance.

Rahul Karyappa

NCL, Pune




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