Darrell Koskinen wrote:
Hi Justin,
I want to assign the improper dihedral "improper_Z_CA_X_Y" to all
dihedrals within an index group. I would prefer not to write code to
insert "1" into the "function type" field followed by the improper
dihedral reference. Is there a command I can issue that will insert the
correct function type code and improper dihedral reference into my .top
file for the dihedrals associated with a specific index group?
No, index groups aren't able to be used here. I don't think there's any
solution other than editing the .top file. If you might need to do this
more than once, than using something like
#define normal_improper whatever_it_should_be
#define modified_improper improper_Z_CA_X_Y
and then using these #defines for the relevant functions might be
useful, because now you can just change the definition once.
Mark
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