[gmx-users] pdb2gmx generate .itp file for each molecule

Ray Chao xiaoainisa at gmail.com
Wed Feb 24 04:31:27 CET 2016

​Hi, gmx users,

I used materials studio to generate a .pdb file containing 160 PTFE chains,
and then modified the oplsaa  forcefiled as Justin did. The pdb2gmx
generated right .gro and .top files. But the problem is that it generated
one .itp file for each molecule. Since there are 160 identical molecules in
the .pdb file, each .itp file is exactly the same except that it named the
molecules as "Other", "Other2",...,"Other160". So is there any way to tell
gromacs that there are actually 160 identical molecules in the .pdb file?

Thank you so much.

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