[gmx-users] Regarding preparation of .itp file for a new molecule

ARUN KUMAR arun.target at gmail.com
Tue Sep 26 20:33:39 CEST 2006

Hai all...
           I am a newbie to gromacs simulation software and its file
formats. I want to develop coarse grain models for surfactant systems by
using atomistic simulations. I got a .pdb file for BTMAC surfactant.
          But to run simuations on gromacs,I need to include .itp file in
source code. Can anyone of u tell me,Is it difficult to prepare a .itp file
for a new molecule?? If it is so, I want to know how many days it will take
to prepare....... And also Please tell suggestions to prepare a .itp file
for a new molecule....

Thanks in advance
Arun kumar.V
M.E Chemical Engg
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