[gmx-users] help for file .itp

Mark Abraham Mark.Abraham at anu.edu.au
Fri Mar 21 01:09:40 CET 2008

Luisa Calvanese wrote:
> How can I create a file.itp using a file .gro or .pdb?

See http://wiki.gromacs.org/index.php/Topology_File for more 
information, but basically you use pdb2gmx on the structure file and 
then remove the elements that belong in a .top file (i.e. those that 
should not be repeated in every .itp file you #include in your eventual 
.top file)


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