[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)
Mark
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